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:-.5757,1.6152,-1.1031;2.1288,1.3193,.1729;2.8995,1.1408,-.3713;.5029,-1.9893,2.134;-.2388,-1.4803,1.7827;2.2485,.7793,1.0058;.7248,-2.5822,1.4103;.056,.8484,-1.1256;.9097,1.0392,-.5651;-1.9952,2.5082,-1.028;-2.5541,1.9966,-1.6219;-2.3509,2.3414,-.1497;2.4666,-.1728,2.2758;1.7802,-.8821,2.2795;2.4263,.2475,3.138;-.6882,-.4643,-.8368;.2425,-1.4713,-.9195;-1.2271,-.3721,.4595;-1.6953,-.564,-1.7642; 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 556.1770436605 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 2.024e-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 0.009 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:-.5757,1.6152,-1.1031;2.1288,1.3193,.1729;2.8995,1.1408,-.3713;.5029,-1.9893,2.134;-.2388,-1.4803,1.7827;2.2485,.7793,1.0058;.7248,-2.5822,1.4103;.056,.8484,-1.1256;.9097,1.0392,-.5651;-1.9952,2.5082,-1.028;-2.5541,1.9966,-1.6219;-2.3509,2.3414,-.1497;2.4666,-.1728,2.2758;1.7802,-.8821,2.2795;2.4263,.2475,3.138;-.6882,-.4643,-.8368;.2425,-1.4713,-.9195;-1.2271,-.3721,.4595;-1.6953,-.564,-1.7642; -705.40022432 556.17704366 -1261.57726798 -2086.62257470 825.04530672 -1406.59451734 701.19429303 2.00599824 40.999917686479 40.999917686479 81.999835372957 -44.220360654127 -3.737122254283 -47.957482908411 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 -681.7075 -681.4481 -681.3494 -531.5910 -531.5317 -530.9044 -530.6986 -530.5525 -192.2067 -35.5760 -34.3082 -34.2250 -31.9207 -31.4477 -30.9742 -30.7078 -30.2625 -17.9698 -17.5775 -17.2712 -16.8671 -16.5252 -16.4259 -15.8907 -15.1919 -14.9369 -13.9274 -13.4555 -13.1858 -12.9962 -12.6467 -12.2670 -12.1423 -11.8863 -11.6940 -11.4710 -11.3694 -11.1139 -10.7509 -10.5087 -10.3500 2.5470 2.9762 3.8169 4.3020 4.8785 5.9611 6.1719 7.2718 7.9619 8.1807 8.4723 8.8872 9.7603 10.4977 10.9125 13.0072 14.2877 15.1934 21.7273 22.1900 22.5704 22.8373 23.3036 23.5769 24.8371 25.2120 25.4056 25.6092 26.2607 26.9552 27.5185 27.8913 28.2040 29.6022 29.8430 30.3788 30.5956 30.9511 31.3221 31.7180 31.9937 32.4396 32.6842 33.1673 33.4384 33.7478 33.9226 33.9779 34.6086 34.9768 35.3346 36.0819 36.4292 36.8511 37.2278 37.8000 38.1528 40.2688 40.7456 41.5091 45.2132 45.6366 45.8903 46.8859 47.0573 47.2812 47.4737 47.6106 47.7853 48.0104 48.1643 48.2059 48.4715 48.4888 48.7669 48.9455 49.1078 49.3976 49.6861 51.6173 52.3759 52.5124 53.0931 53.4616 56.1832 57.1696 58.9950 64.0568 66.0861 67.0135 67.6501 68.7912 68.9287 69.1153 69.7891 71.9141 72.9476 73.2421 74.7441 76.6318 79.2856 81.6877 88.5398 88.9845 89.5379 270.1132 687.2954 688.3793 692.0746 695.3325 697.4821 890.5350 892.0630 900.0251 -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 0.502243 -0.881435 0.438828 -0.847763 0.463207 0.478642 0.443378 -0.801387 0.522555 -0.812532 0.454264 0.447135 -0.875999 0.464515 0.427786 0.722169 -0.372242 -0.408612 -0.364753 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 0.4978 8.8814 0.5612 8.8478 0.5368 0.5214 0.5566 8.8014 0.4774 8.8125 0.5457 0.5529 8.8760 0.5355 0.5722 4.2778 9.3722 9.4086 9.3648 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 0.5022 -0.8814 0.4388 -0.8478 0.4632 0.4786 0.4434 -0.8014 0.5226 -0.8125 0.4543 0.4471 -0.8760 0.4645 0.4278 0.7222 -0.3722 -0.4086 -0.3648 0.7654 1.6751 0.7888 1.7079 0.7942 0.7981 0.7902 1.8404 0.7475 1.7439 0.7803 0.7831 1.6640 0.8091 0.7982 3.6372 1.0380 1.0005 1.0466 0.7654 1.6751 0.7888 1.7079 0.7942 0.7981 0.7902 1.8404 0.7475 1.7439 0.7803 0.7831 1.6640 0.8091 0.7982 3.6372 1.0380 1.0005 1.0466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6078 0.1551 0.7875 0.6043 0.2387 0.7206 0.7800 0.1654 0.1914 0.5017 0.6806 0.7692 0.7793 0.6434 0.7972 0.9855 0.8857 1.0022 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006576839 -705.341713987011 8.08719 -7.86064 0.22655 6.80950 -5.74069 1.06881 8.42288 -7.64724 0.77564 1.33989 3.40572 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:-.5768,1.617,-1.0998;2.1305,1.3202,.1707;2.9002,1.137,-.3732;.4993,-1.9882,2.1375;-.2403,-1.4808,1.7794;2.2477,.7804,1.0041;.7237,-2.5859,1.419;.0558,.8511,-1.1253;.9111,1.0415,-.5666;-1.9971,2.5092,-1.0257;-2.554,2.0002,-1.6238;-2.3561,2.338,-.15;2.4633,-.1729,2.2731;1.7777,-.8825,2.2775;2.4258,.2448,3.1352;-.6843,-.4637,-.8369;.2477,-1.4688,-.9214;-1.2203,-.3737,.4609;-1.6935,-.5655,-1.7613; 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 556.2825166932 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 2.025e-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 0.016 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:-.5768,1.617,-1.0998;2.1305,1.3202,.1707;2.9002,1.137,-.3732;.4993,-1.9882,2.1375;-.2403,-1.4808,1.7794;2.2477,.7804,1.0041;.7237,-2.5859,1.419;.0558,.8511,-1.1253;.9111,1.0415,-.5666;-1.9971,2.5092,-1.0257;-2.554,2.0002,-1.6238;-2.3561,2.338,-.15;2.4633,-.1729,2.2731;1.7777,-.8825,2.2775;2.4258,.2448,3.1352;-.6843,-.4637,-.8369;.2477,-1.4688,-.9214;-1.2203,-.3737,.4609;-1.6935,-.5655,-1.7613; -705.40026531 556.28251669 -1261.68278200 -2086.83352877 825.15074677 -1406.60202198 701.20175667 2.00598759 40.999917748251 40.999917748251 81.999835496502 -44.221290676165 -3.737231412433 -47.958522088598 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 -681.7059 -681.4476 -681.3505 -531.5926 -531.5310 -530.9034 -530.6920 -530.5519 -192.2037 -35.5782 -34.3076 -34.2275 -31.9217 -31.4513 -30.9770 -30.7062 -30.2678 -17.9682 -17.5798 -17.2730 -16.8663 -16.5329 -16.4256 -15.8906 -15.1928 -14.9381 -13.9295 -13.4595 -13.1853 -12.9970 -12.6470 -12.2680 -12.1412 -11.8864 -11.6926 -11.4704 -11.3689 -11.1162 -10.7493 -10.5078 -10.3492 2.5481 2.9819 3.8184 4.3134 4.8782 5.9715 6.1781 7.2760 7.9664 8.1773 8.4755 8.8977 9.7728 10.4972 10.9172 13.0009 14.2908 15.2028 21.7252 22.1890 22.5631 22.8358 23.3101 23.5796 24.8422 25.2169 25.4061 25.6163 26.2633 26.9606 27.5151 27.8977 28.2210 29.5966 29.8478 30.3722 30.5916 30.9581 31.3366 31.7240 31.9988 32.4397 32.6894 33.1710 33.4446 33.7512 33.9237 33.9866 34.6082 34.9808 35.3334 36.0730 36.4264 36.8520 37.2291 37.8038 38.1284 40.2694 40.7590 41.5069 45.2207 45.6574 45.9021 46.8835 47.0591 47.2810 47.4735 47.6060 47.7854 48.0097 48.1628 48.2072 48.4753 48.4925 48.7648 48.9621 49.1121 49.3963 49.6948 51.6093 52.3838 52.5117 53.0995 53.4657 56.1875 57.1610 59.0096 64.0606 66.1331 67.0112 67.6745 68.8054 68.9305 69.1348 69.7942 71.9196 72.9901 73.2513 74.7820 76.6442 79.2848 81.7034 88.5446 88.9899 89.5494 270.1220 687.3053 688.3905 692.0919 695.3420 697.4860 890.5367 892.0660 900.0263 -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 0.502292 -0.881233 0.438805 -0.847998 0.463549 0.478823 0.443020 -0.801369 0.522590 -0.812483 0.454142 0.447202 -0.876515 0.464598 0.428011 0.721653 -0.371890 -0.408792 -0.364406 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 0.4977 8.8812 0.5612 8.8480 0.5365 0.5212 0.5570 8.8014 0.4774 8.8125 0.5459 0.5528 8.8765 0.5354 0.5720 4.2783 9.3719 9.4088 9.3644 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 0.5023 -0.8812 0.4388 -0.8480 0.4635 0.4788 0.4430 -0.8014 0.5226 -0.8125 0.4541 0.4472 -0.8765 0.4646 0.4280 0.7217 -0.3719 -0.4088 -0.3644 0.7653 1.6755 0.7888 1.7077 0.7942 0.7979 0.7903 1.8404 0.7474 1.7439 0.7803 0.7830 1.6634 0.8091 0.7980 3.6378 1.0384 1.0003 1.0470 0.7653 1.6755 0.7888 1.7077 0.7942 0.7979 0.7903 1.8404 0.7474 1.7439 0.7803 0.7830 1.6634 0.8091 0.7980 3.6378 1.0384 1.0003 1.0470 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6077 0.1551 0.7876 0.6042 0.2390 0.7195 0.7805 0.1656 0.1912 0.5014 0.6810 0.7694 0.7793 0.6432 0.7970 0.9863 0.8845 1.0029 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006577697 -705.341739145437 8.05521 -7.83114 0.22407 6.80106 -5.74069 1.06037 8.41496 -7.64606 0.76890 1.32883 3.37762 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:-.5822,1.6253,-1.0875;2.1396,1.3232,.1589;2.9047,1.1176,-.3842;.4817,-1.986,2.1538;-.2435,-1.4805,1.7611;2.2451,.7831,.9941;.7165,-2.6101,1.461;.0553,.8642,-1.1235;.9167,1.0556,-.5722;-2.0067,2.5122,-1.0129;-2.5543,2.0183,-1.6326;-2.3819,2.3193,-.1489;2.448,-.1755,2.2594;1.7568,-.8788,2.2715;2.4281,.2369,3.1218;-.6654,-.4605,-.8362;.2754,-1.4546,-.9292;-1.1914,-.3806,.4682;-1.682,-.5713,-1.7495; 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 556.6851191337 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 2.031e-02 Time for diagonalization 0.015 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 0.023 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:-.5822,1.6253,-1.0875;2.1396,1.3232,.1589;2.9047,1.1176,-.3842;.4817,-1.986,2.1538;-.2435,-1.4805,1.7611;2.2451,.7831,.9941;.7165,-2.6101,1.461;.0553,.8642,-1.1235;.9167,1.0556,-.5722;-2.0067,2.5122,-1.0129;-2.5543,2.0183,-1.6326;-2.3819,2.3193,-.1489;2.448,-.1755,2.2594;1.7568,-.8788,2.2715;2.4281,.2369,3.1218;-.6654,-.4605,-.8362;.2754,-1.4546,-.9292;-1.1914,-.3806,.4682;-1.682,-.5713,-1.7495; -705.40039590 556.68511913 -1262.08551503 -2087.64884090 825.56332587 -1406.60963923 701.20924333 2.00597704 40.999916962379 40.999916962379 81.999833924758 -44.222293681952 -3.737478692098 -47.959772374050 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 -681.7031 -681.4433 -681.3509 -531.6019 -531.5267 -530.9040 -530.6843 -530.5159 -192.1954 -35.5828 -34.3063 -34.2339 -31.9194 -31.4556 -30.9702 -30.6901 -30.2601 -17.9609 -17.5877 -17.2715 -16.8546 -16.5318 -16.4204 -15.8870 -15.1925 -14.9390 -13.9315 -13.4691 -13.1796 -12.9924 -12.6449 -12.2667 -12.1330 -11.8855 -11.6827 -11.4692 -11.3665 -11.1227 -10.7421 -10.4844 -10.3429 2.5427 2.9947 3.8175 4.3395 4.8654 5.9972 6.2197 7.2831 7.9766 8.1559 8.4972 8.9479 9.8224 10.4906 10.9353 12.9713 14.2989 15.2275 21.7132 22.1924 22.5323 22.8287 23.3312 23.6021 24.8665 25.2224 25.4042 25.6229 26.2612 26.9585 27.4950 27.9233 28.3027 29.5727 29.8657 30.3328 30.5874 30.9786 31.4118 31.7420 32.0115 32.4435 32.7044 33.1926 33.4780 33.7545 33.9321 34.0419 34.5987 35.0012 35.3285 36.0207 36.4063 36.8504 37.2082 37.8125 38.0152 40.2720 40.8093 41.5014 45.2424 45.6996 45.9375 46.8808 47.0694 47.2784 47.4844 47.6011 47.7892 48.0240 48.1780 48.2029 48.4967 48.5357 48.7587 49.0002 49.1306 49.3952 49.7629 51.5856 52.4249 52.5253 53.1307 53.4828 56.2007 57.1167 59.0506 64.0441 66.3197 67.0193 67.7471 68.7970 68.9291 69.2309 69.8048 71.8979 73.1384 73.3054 74.9034 76.6760 79.2827 81.7609 88.5378 89.0034 89.5884 270.1406 687.3401 688.4379 692.1695 695.4271 697.4987 890.5276 892.0701 900.0164 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 0.502504 -0.880575 0.438873 -0.849463 0.465193 0.479365 0.441673 -0.801341 0.522763 -0.812224 0.453578 0.447508 -0.877316 0.464537 0.428091 0.720464 -0.370649 -0.409789 -0.363192 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 0.4975 8.8806 0.5611 8.8495 0.5348 0.5206 0.5583 8.8013 0.4772 8.8122 0.5464 0.5525 8.8773 0.5355 0.5719 4.2795 9.3706 9.4098 9.3632 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 0.5025 -0.8806 0.4389 -0.8495 0.4652 0.4794 0.4417 -0.8013 0.5228 -0.8122 0.4536 0.4475 -0.8773 0.4645 0.4281 0.7205 -0.3706 -0.4098 -0.3632 0.7652 1.6770 0.7888 1.7060 0.7940 0.7972 0.7906 1.8403 0.7470 1.7439 0.7804 0.7826 1.6622 0.8095 0.7979 3.6389 1.0398 0.9994 1.0485 0.7652 1.6770 0.7888 1.7060 0.7940 0.7972 0.7906 1.8403 0.7470 1.7439 0.7804 0.7826 1.6622 0.8095 0.7979 3.6389 1.0398 0.9994 1.0485 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6076 0.1548 0.7875 0.6039 0.2401 0.7141 0.7827 0.1671 0.1909 0.5000 0.6824 0.7704 0.7791 0.6422 0.7970 0.9894 0.8785 1.0053 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006581694 -705.341788432586 7.89381 -7.68600 0.20781 6.76330 -5.73033 1.03296 8.37665 -7.64043 0.73622 1.28539 3.26720 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:-.5829,1.6267,-1.0852;2.1415,1.3242,.1562;2.9051,1.115,-.3874;.478,-1.9848,2.1573;-.2441,-1.4807,1.7575;2.2455,.7837,.9914;.7138,-2.6162,1.4716;.0557,.8666,-1.1228;.918,1.0582,-.5726;-2.0084,2.5118,-1.0103;-2.5546,2.022,-1.6341;-2.3853,2.3137,-.148;2.4452,-.1748,2.2567;1.7562,-.8808,2.2692;2.4269,.2365,3.1211;-.6625,-.4594,-.8362;.2805,-1.4516,-.9311;-1.1884,-.3818,.4687;-1.6798,-.5709,-1.7488; 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 556.7130767171 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 2.030e-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:-.5829,1.6267,-1.0852;2.1415,1.3242,.1562;2.9051,1.115,-.3874;.478,-1.9848,2.1573;-.2441,-1.4807,1.7575;2.2455,.7837,.9914;.7138,-2.6162,1.4716;.0557,.8666,-1.1228;.918,1.0582,-.5726;-2.0084,2.5118,-1.0103;-2.5546,2.022,-1.6341;-2.3853,2.3137,-.148;2.4452,-.1748,2.2567;1.7562,-.8808,2.2692;2.4269,.2365,3.1211;-.6625,-.4594,-.8362;.2805,-1.4516,-.9311;-1.1884,-.3818,.4687;-1.6798,-.5709,-1.7488; -705.40040431 556.71307672 -1262.11348103 -2087.71035108 825.59687005 -1406.60454974 701.20414543 2.00598436 40.999916659639 40.999916659639 81.999833319278 -44.221795233981 -3.737461552130 -47.959256786112 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 -681.7103 -681.4385 -681.3470 -531.5983 -531.5217 -530.9022 -530.6654 -530.5235 -192.1954 -35.5802 -34.3055 -34.2305 -31.9168 -31.4538 -30.9641 -30.6861 -30.2512 -17.9594 -17.5855 -17.2719 -16.8530 -16.5244 -16.4208 -15.8845 -15.1897 -14.9356 -13.9301 -13.4665 -13.1746 -12.9903 -12.6429 -12.2640 -12.1290 -11.8823 -11.6780 -11.4683 -11.3647 -11.1214 -10.7398 -10.4816 -10.3371 2.5437 2.9935 3.8173 4.3332 4.8663 6.0018 6.2335 7.2811 7.9742 8.1524 8.5047 8.9493 9.8306 10.4943 10.9387 12.9685 14.2962 15.2238 21.7130 22.1916 22.5292 22.8318 23.3322 23.6074 24.8595 25.2233 25.4077 25.6190 26.2582 26.9489 27.4908 27.9248 28.3100 29.5718 29.8720 30.3261 30.5941 30.9759 31.4284 31.7514 32.0151 32.4479 32.7088 33.1984 33.4783 33.7555 33.9345 34.0509 34.5968 35.0064 35.3296 36.0096 36.4031 36.8475 37.1940 37.8140 37.9881 40.2728 40.8153 41.5072 45.2419 45.6867 45.9377 46.8840 47.0746 47.2800 47.4900 47.6030 47.7915 48.0301 48.1802 48.2088 48.5030 48.5411 48.7603 48.9945 49.1363 49.4003 49.7766 51.5845 52.4338 52.5306 53.1383 53.4854 56.1981 57.1128 59.0516 64.0455 66.3625 67.0277 67.7415 68.7809 68.9333 69.1954 69.8034 71.8984 73.1738 73.3166 74.8916 76.6854 79.3009 81.7663 88.5296 89.0005 89.5859 270.1365 687.3467 688.4497 692.1855 695.4298 697.5086 890.5192 892.0665 900.0084 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 0.502498 -0.880449 0.438888 -0.849291 0.465410 0.479562 0.441185 -0.801312 0.522806 -0.812167 0.453501 0.447553 -0.877692 0.464654 0.428171 0.720735 -0.370762 -0.410039 -0.363251 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 0.4975 8.8804 0.5611 8.8493 0.5346 0.5204 0.5588 8.8013 0.4772 8.8122 0.5465 0.5524 8.8777 0.5353 0.5718 4.2793 9.3708 9.4100 9.3633 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 0.5025 -0.8804 0.4389 -0.8493 0.4654 0.4796 0.4412 -0.8013 0.5228 -0.8122 0.4535 0.4476 -0.8777 0.4647 0.4282 0.7207 -0.3708 -0.4100 -0.3633 0.7652 1.6773 0.7888 1.7061 0.7941 0.7969 0.7908 1.8403 0.7469 1.7439 0.7804 0.7826 1.6617 0.8095 0.7979 3.6385 1.0396 0.9993 1.0484 0.7652 1.6773 0.7888 1.7061 0.7941 0.7969 0.7908 1.8403 0.7469 1.7439 0.7804 0.7826 1.6617 0.8095 0.7979 3.6385 1.0396 0.9993 1.0484 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6076 0.1548 0.7875 0.6038 0.2404 0.7133 0.7834 0.1673 0.1907 0.4996 0.6827 0.7706 0.7790 0.6419 0.7969 0.9896 0.8775 1.0054 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006581532 -705.341800964557 7.87018 -7.66278 0.20740 6.74796 -5.72602 1.02193 8.37641 -7.64196 0.73445 1.27545 3.24194 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:-.5834,1.6284,-1.0829;2.1443,1.325,.153;2.9057,1.1122,-.3921;.4744,-1.9846,2.1614;-.243,-1.4807,1.7536;2.2468,.7836,.9878;.7088,-2.6262,1.4854;.0567,.8697,-1.1216;.9198,1.0618,-.5723;-2.0103,2.5109,-1.0055;-2.5545,2.0273,-1.6353;-2.3885,2.3045,-.1454;2.4427,-.1749,2.2536;1.7516,-.8798,2.2684;2.4262,.239,3.1184;-.6593,-.4578,-.8372;.286,-1.4481,-.9336;-1.1868,-.3832,.4676;-1.6766,-.5696,-1.7501; 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 556.6958964391 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 2.029e-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 0.008 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:-.5834,1.6284,-1.0829;2.1443,1.325,.153;2.9057,1.1122,-.3921;.4744,-1.9846,2.1614;-.243,-1.4807,1.7536;2.2468,.7836,.9878;.7088,-2.6262,1.4854;.0567,.8697,-1.1216;.9198,1.0618,-.5723;-2.0103,2.5109,-1.0055;-2.5545,2.0273,-1.6353;-2.3885,2.3045,-.1454;2.4427,-.1749,2.2536;1.7516,-.8798,2.2684;2.4262,.239,3.1184;-.6593,-.4578,-.8372;.286,-1.4481,-.9336;-1.1868,-.3832,.4676;-1.6766,-.5696,-1.7501; -705.40037682 556.69589644 -1262.09627326 -2087.68400169 825.58772843 -1406.60113181 701.20075499 2.00598919 40.999914932940 40.999914932940 81.999829865879 -44.221416510341 -3.737434376398 -47.958850886739 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 -681.7100 -681.4316 -681.3413 -531.5981 -531.5180 -530.9044 -530.6727 -530.5201 -192.1944 -35.5735 -34.3009 -34.2231 -31.9151 -31.4530 -30.9602 -30.6911 -30.2425 -17.9599 -17.5816 -17.2757 -16.8536 -16.5132 -16.4322 -15.8809 -15.1840 -14.9298 -13.9269 -13.4634 -13.1703 -12.9859 -12.6393 -12.2623 -12.1243 -11.8771 -11.6751 -11.4670 -11.3603 -11.1199 -10.7398 -10.4776 -10.3394 2.5448 2.9907 3.8147 4.3245 4.8676 6.0030 6.2472 7.2786 7.9710 8.1461 8.5128 8.9522 9.8372 10.4987 10.9446 12.9679 14.2915 15.2182 21.7120 22.1978 22.5253 22.8352 23.3330 23.6152 24.8577 25.2219 25.4130 25.6082 26.2534 26.9376 27.4853 27.9217 28.3177 29.5716 29.8783 30.3169 30.6064 30.9670 31.4486 31.7574 32.0157 32.4472 32.7119 33.2086 33.4817 33.7596 33.9395 34.0531 34.5941 35.0105 35.3312 35.9953 36.3991 36.8445 37.1725 37.8158 37.9566 40.2725 40.8134 41.5140 45.2378 45.6706 45.9406 46.8863 47.0780 47.2778 47.4929 47.6052 47.7906 48.0342 48.1848 48.2009 48.5064 48.5452 48.7592 48.9882 49.1383 49.4047 49.8012 51.5860 52.4407 52.5354 53.1405 53.4835 56.1955 57.1172 59.0550 64.0476 66.4032 67.0345 67.7289 68.7674 68.9348 69.1775 69.7996 71.9004 73.2018 73.3324 74.8741 76.6856 79.3250 81.7724 88.5208 88.9957 89.5791 270.1302 687.3509 688.4549 692.1922 695.4452 697.5171 890.5155 892.0599 899.9992 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 0.502505 -0.880401 0.439023 -0.849689 0.465774 0.479632 0.441099 -0.801378 0.522867 -0.812265 0.453477 0.447713 -0.877464 0.464718 0.427955 0.721218 -0.371028 -0.410209 -0.363547 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 0.4975 8.8804 0.5610 8.8497 0.5342 0.5204 0.5589 8.8014 0.4771 8.8123 0.5465 0.5523 8.8775 0.5353 0.5720 4.2788 9.3710 9.4102 9.3635 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 0.5025 -0.8804 0.4390 -0.8497 0.4658 0.4796 0.4411 -0.8014 0.5229 -0.8123 0.4535 0.4477 -0.8775 0.4647 0.4280 0.7212 -0.3710 -0.4102 -0.3635 0.7652 1.6775 0.7887 1.7056 0.7939 0.7968 0.7907 1.8401 0.7467 1.7438 0.7803 0.7826 1.6618 0.8093 0.7981 3.6379 1.0392 0.9992 1.0480 0.7652 1.6775 0.7887 1.7056 0.7939 0.7968 0.7907 1.8401 0.7467 1.7438 0.7803 0.7826 1.6618 0.8093 0.7981 3.6379 1.0392 0.9992 1.0480 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6076 0.1548 0.7874 0.6036 0.2408 0.7124 0.7838 0.1673 0.1909 0.4990 0.6832 0.7707 0.7788 0.6417 0.7970 0.9896 0.8767 1.0051 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006580547 -705.341809918717 7.84374 -7.63801 0.20573 6.73127 -5.71861 1.01266 8.38518 -7.65183 0.73335 1.26712 3.22077 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:-.5835,1.63,-1.0809;2.1471,1.3255,.15;2.9064,1.1102,-.3969;.4709,-1.9826,2.1663;-.2428,-1.4806,1.7495;2.2487,.7833,.9845;.705,-2.6355,1.5008;.0577,.8722,-1.1205;.9218,1.0643,-.5722;-2.0115,2.51,-.9991;-2.5541,2.0326,-1.635;-2.3906,2.2945,-.1415;2.4414,-.1743,2.2514;1.7513,-.8803,2.2657;2.4201,.2426,3.1148;-.657,-.4563,-.8392;.2895,-1.4457,-.936;-1.1867,-.3845,.465;-1.6733,-.5677,-1.7537; 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 556.6592764516 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 2.027e-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 0.013 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:-.5835,1.63,-1.0809;2.1471,1.3255,.15;2.9064,1.1102,-.3969;.4709,-1.9826,2.1663;-.2428,-1.4806,1.7495;2.2487,.7833,.9845;.705,-2.6355,1.5008;.0577,.8722,-1.1205;.9218,1.0643,-.5722;-2.0115,2.51,-.9991;-2.5541,2.0326,-1.635;-2.3906,2.2945,-.1415;2.4414,-.1743,2.2514;1.7513,-.8803,2.2657;2.4201,.2426,3.1148;-.657,-.4563,-.8392;.2895,-1.4457,-.936;-1.1867,-.3845,.465;-1.6733,-.5677,-1.7537; -705.40034361 556.65927645 -1262.05962006 -2087.61685704 825.55723698 -1406.59844222 701.19809861 2.00599295 40.999912319165 40.999912319165 81.999824638330 -44.221135081776 -3.737414031474 -47.958549113250 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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30.3090 30.6176 30.9583 31.4617 31.7714 32.0165 32.4397 32.7141 33.2169 33.4803 33.7673 33.9446 34.0523 34.5897 35.0143 35.3337 35.9822 36.3944 36.8385 37.1526 37.8129 37.9299 40.2706 40.8128 41.5254 45.2361 45.6671 45.9442 46.8893 47.0855 47.2766 47.5011 47.6058 47.7891 48.0313 48.1838 48.1990 48.5057 48.5446 48.7599 48.9857 49.1410 49.4085 49.8167 51.5853 52.4470 52.5369 53.1424 53.4838 56.1949 57.1286 59.0623 64.0475 66.4331 67.0418 67.7208 68.7558 68.9338 69.1600 69.7983 71.8996 73.2093 73.3415 74.8789 76.6831 79.3462 81.7796 88.5220 88.9934 89.5747 270.1307 687.3549 688.4594 692.1989 695.4506 697.5252 890.5155 892.0565 899.9959 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 0.502502 -0.880245 0.439104 -0.849656 0.466001 0.479695 0.440737 -0.801460 0.522888 -0.812291 0.453405 0.447856 -0.877548 0.464806 0.428058 0.721469 -0.371149 -0.410353 -0.363820 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 0.4975 8.8802 0.5609 8.8497 0.5340 0.5203 0.5593 8.8015 0.4771 8.8123 0.5466 0.5521 8.8775 0.5352 0.5719 4.2785 9.3711 9.4104 9.3638 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 0.5025 -0.8802 0.4391 -0.8497 0.4660 0.4797 0.4407 -0.8015 0.5229 -0.8123 0.4534 0.4479 -0.8775 0.4648 0.4281 0.7215 -0.3711 -0.4104 -0.3638 0.7652 1.6777 0.7886 1.7054 0.7939 0.7967 0.7908 1.8400 0.7466 1.7438 0.7803 0.7825 1.6619 0.8093 0.7980 3.6376 1.0390 0.9991 1.0476 0.7652 1.6777 0.7886 1.7054 0.7939 0.7967 0.7908 1.8400 0.7466 1.7438 0.7803 0.7825 1.6619 0.8093 0.7980 3.6376 1.0390 0.9991 1.0476 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6076 0.1548 0.7873 0.6035 0.2413 0.7118 0.7844 0.1673 0.1909 0.4984 0.6836 0.7708 0.7786 0.6417 0.7970 0.9899 0.8760 1.0049 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006579065 -705.341814627678 7.82448 -7.62041 0.20407 6.71358 -5.71283 1.00075 8.40055 -7.66913 0.73142 1.25624 3.19310 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:-.5831,1.6312,-1.077;2.15,1.3252,.1468;2.9077,1.1094,-.4022;.4675,-1.9805,2.1717;-.2435,-1.4813,1.7473;2.2519,.782,.9807;.7007,-2.6431,1.5162;.0588,.8741,-1.1197;.9244,1.0651,-.5725;-2.0119,2.5092,-.9905;-2.5535,2.0383,-1.6318;-2.3901,2.2827,-.1355;2.4402,-.1735,2.2496;1.7494,-.8785,2.265;2.4125,.2496,3.1094;-.6552,-.4554,-.8433;.2918,-1.4442,-.9398;-1.1879,-.3875,.4599;-1.6693,-.5653,-1.7609; 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 556.5920796734 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 2.023e-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 0.008 sec Total time needed 0.016 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:-.5831,1.6312,-1.077;2.15,1.3252,.1468;2.9077,1.1094,-.4022;.4675,-1.9805,2.1717;-.2435,-1.4813,1.7473;2.2519,.782,.9807;.7007,-2.6431,1.5162;.0588,.8741,-1.1197;.9244,1.0651,-.5725;-2.0119,2.5092,-.9905;-2.5535,2.0383,-1.6318;-2.3901,2.2827,-.1355;2.4402,-.1735,2.2496;1.7494,-.8785,2.265;2.4125,.2496,3.1094;-.6552,-.4554,-.8433;.2918,-1.4442,-.9398;-1.1879,-.3875,.4599;-1.6693,-.5653,-1.7609; -705.40028269 556.59207967 -1261.99236237 -2087.48452028 825.49215791 -1406.60201009 701.20172740 2.00598766 40.999908993200 40.999908993200 81.999817986399 -44.221572626113 -3.737435332256 -47.959007958369 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 -681.7089 -681.4180 -681.3291 -531.5951 -531.5078 -530.9117 -530.6780 -530.5322 -192.1864 -35.5636 -34.2924 -34.2101 -31.9097 -31.4508 -30.9650 -30.6967 -30.2516 -17.9577 -17.5726 -17.2780 -16.8619 -16.5198 -16.4459 -15.8749 -15.1754 -14.9200 -13.9236 -13.4604 -13.1608 -12.9831 -12.6344 -12.2602 -12.1205 -11.8680 -11.6753 -11.4619 -11.3512 -11.1147 -10.7423 -10.4842 -10.3470 2.5479 2.9869 3.8000 4.3204 4.8709 5.9990 6.2630 7.2767 7.9628 8.1366 8.5272 8.9571 9.8459 10.5095 10.9578 12.9756 14.2891 15.2239 21.7114 22.2072 22.5157 22.8418 23.3365 23.6209 24.8516 25.2233 25.4268 25.5921 26.2485 26.9389 27.4786 27.9022 28.3217 29.5736 29.8929 30.2997 30.6284 30.9485 31.4692 31.7803 32.0130 32.4286 32.7117 33.2248 33.4794 33.7788 33.9527 34.0490 34.5835 35.0153 35.3379 35.9700 36.3895 36.8349 37.1384 37.8066 37.9129 40.2692 40.8094 41.5370 45.2346 45.6813 45.9494 46.8870 47.0908 47.2732 47.5045 47.6046 47.7843 48.0255 48.1787 48.1916 48.5023 48.5422 48.7574 48.9887 49.1387 49.4104 49.8267 51.5837 52.4515 52.5337 53.1398 53.4853 56.1946 57.1406 59.0750 64.0520 66.4583 67.0499 67.7183 68.7567 68.9361 69.1595 69.8016 71.9056 73.2143 73.3516 74.8870 76.6840 79.3729 81.7885 88.5317 88.9949 89.5744 270.1383 687.3598 688.4606 692.1958 695.4593 697.5344 890.5220 892.0572 899.9995 -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 0.502440 -0.880244 0.439244 -0.849899 0.466151 0.479690 0.440660 -0.801531 0.522916 -0.812322 0.453365 0.447980 -0.877134 0.464841 0.428013 0.721382 -0.371030 -0.410481 -0.364040 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 0.4976 8.8802 0.5608 8.8499 0.5338 0.5203 0.5593 8.8015 0.4771 8.8123 0.5466 0.5520 8.8771 0.5352 0.5720 4.2786 9.3710 9.4105 9.3640 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 0.5024 -0.8802 0.4392 -0.8499 0.4662 0.4797 0.4407 -0.8015 0.5229 -0.8123 0.4534 0.4480 -0.8771 0.4648 0.4280 0.7214 -0.3710 -0.4105 -0.3640 0.7653 1.6778 0.7885 1.7048 0.7938 0.7967 0.7906 1.8398 0.7465 1.7439 0.7803 0.7825 1.6625 0.8092 0.7979 3.6377 1.0391 0.9989 1.0473 0.7653 1.6778 0.7885 1.7048 0.7938 0.7967 0.7906 1.8398 0.7465 1.7439 0.7803 0.7825 1.6625 0.8092 0.7979 3.6377 1.0391 0.9989 1.0473 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6076 0.1549 0.7872 0.6032 0.2417 0.7115 0.7848 0.1670 0.1911 0.4978 0.6839 0.7710 0.7784 0.6420 0.7970 0.9905 0.8757 1.0047 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006576482 -705.341816707553 7.80933 -7.60540 0.20393 6.70407 -5.71155 0.99253 8.43541 -7.70194 0.73347 1.25087 3.17946 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:-.5831,1.6312,-1.077;2.15,1.3252,.1468;2.9077,1.1094,-.4022;.4675,-1.9805,2.1717;-.2435,-1.4813,1.7473;2.2519,.782,.9807;.7007,-2.6431,1.5162;.0588,.8741,-1.1197;.9244,1.0651,-.5725;-2.0119,2.5092,-.9905;-2.5535,2.0383,-1.6318;-2.3901,2.2827,-.1355;2.4402,-.1735,2.2496;1.7494,-.8785,2.265;2.4125,.2496,3.1094;-.6552,-.4554,-.8433;.2918,-1.4442,-.9398;-1.1879,-.3875,.4599;-1.6693,-.5653,-1.7609; 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 556.5920796734 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 2.023e-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:-.5831,1.6312,-1.077;2.15,1.3252,.1468;2.9077,1.1094,-.4022;.4675,-1.9805,2.1717;-.2435,-1.4813,1.7473;2.2519,.782,.9807;.7007,-2.6431,1.5162;.0588,.8741,-1.1197;.9244,1.0651,-.5725;-2.0119,2.5092,-.9905;-2.5535,2.0383,-1.6318;-2.3901,2.2827,-.1355;2.4402,-.1735,2.2496;1.7494,-.8785,2.265;2.4125,.2496,3.1094;-.6552,-.4554,-.8433;.2918,-1.4442,-.9398;-1.1879,-.3875,.4599;-1.6693,-.5653,-1.7609; 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