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:-.9073,1.2507,.3488;2.0392,1.7312,-.4201;1.9952,1.6272,-1.373;-2.9456,-.2951,-1.569;-2.169,-.4796,-2.1049;2.728,1.0933,-.1122;-2.8775,-.9351,-.8521;-.0641,.7515,.6245;.7534,1.2077,.2178;-2.1984,1.8876,-.1736;-2.8378,2.0508,.5233;-2.5834,1.185,-.7487;3.5759,-.2551,.4868;3.9809,-.099,1.342;2.8367,-.8546,.657;-.1118,-.7622,.375;-.0008,-1.0012,-.987;.9678,-1.3051,1.0534;-1.3202,-1.2073,.8646; 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 561.8423951079 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 2.085e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.022 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:-.9073,1.2507,.3488;2.0392,1.7312,-.4201;1.9952,1.6272,-1.373;-2.9456,-.2951,-1.569;-2.169,-.4796,-2.1049;2.728,1.0933,-.1122;-2.8775,-.9351,-.8521;-.0641,.7515,.6245;.7534,1.2077,.2178;-2.1984,1.8876,-.1736;-2.8378,2.0508,.5233;-2.5834,1.185,-.7487;3.5759,-.2551,.4868;3.9809,-.099,1.342;2.8367,-.8546,.657;-.1118,-.7622,.375;-.0008,-1.0012,-.987;.9678,-1.3051,1.0534;-1.3202,-1.2073,.8646; -705.40402690 561.84239511 -1267.24642200 -2097.75130913 830.50488712 -1406.60563488 701.20160799 2.00599317 41.000001567454 41.000001567454 82.000003134907 -44.219361279200 -3.737507639228 -47.956868918429 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 -681.7209 -681.5870 -681.5577 -531.4581 -531.0419 -531.0346 -530.9720 -530.9639 -192.2950 -35.6971 -34.4533 -34.3204 -31.8124 -31.2436 -31.1023 -30.7869 -30.6115 -17.8164 -17.7016 -16.9696 -16.9388 -16.7264 -16.6868 -15.9649 -15.3044 -15.0825 -13.7800 -13.4824 -13.1919 -12.8329 -12.6668 -12.6243 -12.4345 -12.0733 -11.8925 -11.5024 -11.3792 -10.9281 -10.8036 -10.6578 -10.5957 2.6420 3.0160 3.9327 3.9889 5.3902 5.7105 6.5318 7.6659 7.7606 7.9145 8.2417 8.9216 9.6819 10.2157 10.8786 13.2353 14.2387 15.1260 21.8484 22.0112 22.3344 23.1575 23.6120 24.1546 24.6652 24.9649 25.4691 25.9381 26.4377 26.5571 27.2465 27.7475 28.4765 29.6068 29.8704 30.0810 30.7705 30.8440 31.1801 31.6761 31.8159 32.0394 32.7432 33.0359 33.3988 33.6827 33.9729 34.4555 34.6225 34.8035 35.6256 36.2218 36.7432 36.9935 37.2838 38.2136 39.0437 40.3345 40.6237 41.7150 45.1733 45.8295 45.8602 46.6670 47.2165 47.3681 47.5945 47.6421 47.7741 47.9053 48.0066 48.0647 48.3626 48.4204 48.6402 48.8989 49.0545 49.1921 49.5535 51.7495 52.0199 52.6025 53.0389 53.8643 55.8047 57.3492 59.0717 64.7940 65.9868 67.1019 67.5970 67.8420 68.1403 69.3506 69.7943 72.1370 72.9871 73.6813 74.1387 75.3490 78.9763 82.0033 88.5557 88.9567 89.4404 270.1689 687.2685 688.4316 692.4222 694.0596 697.7582 890.8283 891.7940 899.9812 -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 0.509542 -0.860935 0.437294 -0.828841 0.447390 0.466924 0.454575 -0.809870 0.510249 -0.862578 0.437435 0.465689 -0.846336 0.433999 0.466609 0.724102 -0.390104 -0.378888 -0.376255 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 0.4905 8.8609 0.5627 8.8288 0.5526 0.5331 0.5454 8.8099 0.4898 8.8626 0.5626 0.5343 8.8463 0.5660 0.5334 4.2759 9.3901 9.3789 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 0.5095 -0.8609 0.4373 -0.8288 0.4474 0.4669 0.4546 -0.8099 0.5102 -0.8626 0.4374 0.4657 -0.8463 0.4340 0.4666 0.7241 -0.3901 -0.3789 -0.3763 0.7651 1.7006 0.7906 1.7282 0.7899 0.8055 0.7885 1.8253 0.7627 1.6963 0.7906 0.8064 1.6978 0.7930 0.7904 3.6335 1.0174 1.0380 1.0330 0.7651 1.7006 0.7906 1.7282 0.7899 0.8055 0.7885 1.8253 0.7627 1.6963 0.7906 0.8064 1.6978 0.7930 0.7904 3.6335 1.0174 1.0380 1.0330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5412 0.2184 0.7888 0.6442 0.2188 0.7715 0.7564 0.1565 0.1611 0.5385 0.6920 0.7890 0.6485 0.7937 0.7136 0.9582 0.9270 0.9640 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006857054 -705.343708098114 1.29817 -1.15858 0.13959 9.85235 -9.09741 0.75493 -3.23864 3.21203 -0.02661 0.76819 1.95259 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:-.9087,1.2496,.3484;2.0427,1.7334,-.4173;2.0028,1.6368,-1.372;-2.9535,-.2974,-1.5659;-2.1773,-.4856,-2.1022;2.7293,1.0921,-.1125;-2.8843,-.9355,-.8477;-.0632,.7522,.6225;.7541,1.2083,.2144;-2.1982,1.8886,-.1771;-2.8367,2.0555,.5197;-2.5854,1.1836,-.7476;3.5763,-.2552,.4898;3.9778,-.0998,1.3472;2.839,-.8581,.6563;-.1093,-.761,.3739;.0035,-.9962,-.9896;.97,-1.3091,1.0514;-1.3178,-1.2113,.861; 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 561.5613758131 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 2.096e-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:-.9087,1.2496,.3484;2.0427,1.7334,-.4173;2.0028,1.6368,-1.372;-2.9535,-.2974,-1.5659;-2.1773,-.4856,-2.1022;2.7293,1.0921,-.1125;-2.8843,-.9355,-.8477;-.0632,.7522,.6225;.7541,1.2083,.2144;-2.1982,1.8886,-.1771;-2.8367,2.0555,.5197;-2.5854,1.1836,-.7476;3.5763,-.2552,.4898;3.9778,-.0998,1.3472;2.839,-.8581,.6563;-.1093,-.761,.3739;.0035,-.9962,-.9896;.97,-1.3091,1.0514;-1.3178,-1.2113,.861; -705.40398740 561.56137581 -1266.96536322 -2097.19752507 830.23216186 -1406.59537008 701.19138268 2.00600778 40.999998095462 40.999998095462 81.999996190924 -44.218095314183 -3.737317155122 -47.955412469305 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 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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 -681.7151 -681.5865 -681.5442 -531.4683 -531.0459 -531.0438 -530.9687 -530.9668 -192.2991 -35.6829 -34.4401 -34.3067 -31.8153 -31.2446 -31.1001 -30.7896 -30.6123 -17.8216 -17.6983 -16.9651 -16.9371 -16.7199 -16.6789 -15.9555 -15.2947 -15.0706 -13.7814 -13.4814 -13.1912 -12.8299 -12.6629 -12.6228 -12.4325 -12.0718 -11.8867 -11.4943 -11.3738 -10.9328 -10.8034 -10.6613 -10.5988 2.6382 3.0124 3.9256 3.9832 5.3870 5.7084 6.5197 7.6686 7.7644 7.9042 8.2518 8.9021 9.6693 10.2106 10.8880 13.2105 14.2171 15.1088 21.8385 22.0099 22.3341 23.1506 23.6209 24.1505 24.6614 24.9663 25.4605 25.9475 26.4440 26.5598 27.2536 27.7528 28.4681 29.6007 29.8658 30.0832 30.7692 30.8412 31.1781 31.6678 31.8132 32.0390 32.7353 33.0402 33.3996 33.6824 33.9651 34.4512 34.6127 34.8016 35.6266 36.2204 36.7488 36.9905 37.2913 38.1950 39.0555 40.3324 40.6212 41.6845 45.1607 45.8258 45.8726 46.6705 47.2074 47.3568 47.5840 47.6403 47.7680 47.8938 48.0040 48.0558 48.3628 48.4222 48.6414 48.8834 49.0305 49.1884 49.5504 51.7314 52.0128 52.5896 53.0341 53.8438 55.8008 57.3378 59.0972 64.7881 65.9699 67.0527 67.5830 67.8491 68.1433 69.3153 69.7699 72.1185 72.9789 73.6686 74.1335 75.3252 78.9358 82.0092 88.5255 88.9512 89.3804 270.1361 687.2583 688.4221 692.4262 694.0676 697.7480 890.8035 891.7774 899.9485 -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 0.509644 -0.860900 0.437201 -0.828653 0.447389 0.467085 0.454351 -0.809602 0.510585 -0.862302 0.437386 0.465623 -0.846325 0.433984 0.466641 0.725321 -0.390784 -0.379800 -0.376844 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 0.4904 8.8609 0.5628 8.8287 0.5526 0.5329 0.5456 8.8096 0.4894 8.8623 0.5626 0.5344 8.8463 0.5660 0.5334 4.2747 9.3908 9.3798 9.3768 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 0.5096 -0.8609 0.4372 -0.8287 0.4474 0.4671 0.4544 -0.8096 0.5106 -0.8623 0.4374 0.4656 -0.8463 0.4340 0.4666 0.7253 -0.3908 -0.3798 -0.3768 0.7650 1.7007 0.7907 1.7283 0.7898 0.8053 0.7886 1.8259 0.7623 1.6968 0.7906 0.8065 1.6978 0.7930 0.7903 3.6322 1.0162 1.0371 1.0324 0.7650 1.7007 0.7907 1.7283 0.7898 0.8053 0.7886 1.8259 0.7623 1.6968 0.7906 0.8065 1.6978 0.7930 0.7903 3.6322 1.0162 1.0371 1.0324 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5407 0.2187 0.7890 0.6441 0.2189 0.7717 0.7566 0.1565 0.1609 0.5380 0.6933 0.7891 0.6486 0.7938 0.7136 0.9575 0.9260 0.9633 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006850781 -705.343755183050 1.27470 -1.14108 0.13362 9.85551 -9.09312 0.76240 -3.22055 3.19692 -0.02363 0.77438 1.96831 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:-.9064,1.2483,.3426;2.051,1.7399,-.4089;2.0266,1.6593,-1.367;-2.9756,-.3051,-1.5525;-2.2036,-.502,-2.0931;2.7335,1.0943,-.1047;-2.9027,-.9411,-.8328;-.0588,.7522,.6165;.7605,1.2082,.2104;-2.1955,1.8874,-.1839;-2.8352,2.0642,.5098;-2.5886,1.1826,-.7504;3.5782,-.2565,.4955;3.9673,-.1011,1.3591;2.8423,-.8642,.652;-.1039,-.7582,.3659;.013,-.9863,-1.0002;.9724,-1.3174,1.0446;-1.3135,-1.2139,.8495; 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 561.0887972028 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 2.118e-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:-.9064,1.2483,.3426;2.051,1.7399,-.4089;2.0266,1.6593,-1.367;-2.9756,-.3051,-1.5525;-2.2036,-.502,-2.0931;2.7335,1.0943,-.1047;-2.9027,-.9411,-.8328;-.0588,.7522,.6165;.7605,1.2082,.2104;-2.1955,1.8874,-.1839;-2.8352,2.0642,.5098;-2.5886,1.1826,-.7504;3.5782,-.2565,.4955;3.9673,-.1011,1.3591;2.8423,-.8642,.652;-.1039,-.7582,.3659;.013,-.9863,-1.0002;.9724,-1.3174,1.0446;-1.3135,-1.2139,.8495; -705.40389572 561.08879720 -1266.49269293 -2096.27722409 829.78453117 -1406.57746231 701.17356659 2.00603321 40.999986633476 40.999986633476 81.999973266952 -44.215969518517 -3.737019910392 -47.952989428909 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 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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 -681.6985 -681.5758 -681.5195 -531.4803 -531.0536 -531.0463 -530.9764 -530.9666 -192.2990 -35.6503 -34.4079 -34.2796 -31.8179 -31.2429 -31.0963 -30.7905 -30.6132 -17.8333 -17.6925 -16.9573 -16.9252 -16.7146 -16.6588 -15.9345 -15.2732 -15.0415 -13.7854 -13.4782 -13.1863 -12.8179 -12.6508 -12.6142 -12.4279 -12.0634 -11.8696 -11.4763 -11.3618 -10.9389 -10.8035 -10.6612 -10.6023 2.6341 3.0058 3.9142 3.9766 5.3892 5.7025 6.5115 7.6677 7.7627 7.8957 8.2608 8.8705 9.6564 10.2094 10.9195 13.1824 14.1832 15.0745 21.8167 22.0029 22.3384 23.1437 23.6238 24.1413 24.6526 24.9740 25.4488 25.9638 26.4519 26.5723 27.2747 27.7701 28.4493 29.5999 29.8546 30.0970 30.7553 30.8516 31.1749 31.6661 31.8235 32.0504 32.7181 33.0643 33.3980 33.6668 33.9589 34.4356 34.6083 34.8004 35.6179 36.2254 36.7591 36.9753 37.3132 38.1529 39.0815 40.3445 40.6261 41.6569 45.1475 45.7748 45.9130 46.6780 47.1887 47.3514 47.5747 47.6369 47.7611 47.8885 48.0027 48.0448 48.3611 48.4276 48.6308 48.8694 48.9795 49.1868 49.5331 51.7219 52.0253 52.5770 53.0546 53.8145 55.7772 57.3031 59.1702 64.7768 65.9287 66.9775 67.5642 67.8343 68.1238 69.2648 69.7423 72.1061 72.9584 73.6398 74.1103 75.3034 78.9047 82.0445 88.4712 88.9651 89.2587 270.0944 687.2433 688.4074 692.4126 694.0635 697.7424 890.7502 891.7540 899.8919 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 0.510386 -0.861059 0.437395 -0.828522 0.447226 0.467046 0.454065 -0.808704 0.511272 -0.862266 0.437454 0.465771 -0.846021 0.433848 0.466689 0.727185 -0.391966 -0.381781 -0.378016 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 0.4896 8.8611 0.5626 8.8285 0.5528 0.5330 0.5459 8.8087 0.4887 8.8623 0.5625 0.5342 8.8460 0.5662 0.5333 4.2728 9.3920 9.3818 9.3780 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 0.5104 -0.8611 0.4374 -0.8285 0.4472 0.4670 0.4541 -0.8087 0.5113 -0.8623 0.4375 0.4658 -0.8460 0.4338 0.4667 0.7272 -0.3920 -0.3818 -0.3780 0.7642 1.7004 0.7906 1.7282 0.7897 0.8053 0.7889 1.8275 0.7615 1.6969 0.7906 0.8063 1.6983 0.7931 0.7903 3.6301 1.0145 1.0349 1.0311 0.7642 1.7004 0.7906 1.7282 0.7897 0.8053 0.7889 1.8275 0.7615 1.6969 0.7906 0.8063 1.6983 0.7931 0.7903 3.6301 1.0145 1.0349 1.0311 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5399 0.2186 0.7889 0.6439 0.2192 0.7722 0.7568 0.1561 0.1611 0.5368 0.6968 0.7890 0.6489 0.7939 0.7136 0.9565 0.9235 0.9616 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006839170 -705.343802840376 1.22914 -1.10649 0.12265 9.85748 -9.07371 0.78378 -3.15291 3.13120 -0.02171 0.79361 2.01720 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:-.9052,1.2476,.3403;2.0537,1.7418,-.4048;2.0313,1.6657,-1.3627;-2.9808,-.3083,-1.5498;-2.2102,-.5068,-2.0913;2.7361,1.0952,-.1021;-2.9059,-.9406,-.827;-.0575,.7516,.6138;.7614,1.2083,.2075;-2.1938,1.886,-.1867;-2.8316,2.0684,.5072;-2.5903,1.1789,-.7481;3.5791,-.2564,.4978;3.9638,-.1021,1.3634;2.8425,-.8643,.6501;-.1036,-.7581,.3619;.0114,-.9866,-1.004;.9733,-1.3171,1.0395;-1.3125,-1.2127,.8477; 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 561.1091896336 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 0.009 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:-.9052,1.2476,.3403;2.0537,1.7418,-.4048;2.0313,1.6657,-1.3627;-2.9808,-.3083,-1.5498;-2.2102,-.5068,-2.0913;2.7361,1.0952,-.1021;-2.9059,-.9406,-.827;-.0575,.7516,.6138;.7614,1.2083,.2075;-2.1938,1.886,-.1867;-2.8316,2.0684,.5072;-2.5903,1.1789,-.7481;3.5791,-.2564,.4978;3.9638,-.1021,1.3634;2.8425,-.8643,.6501;-.1036,-.7581,.3619;.0114,-.9866,-1.004;.9733,-1.3171,1.0395;-1.3125,-1.2127,.8477; -705.40394786 561.10918963 -1266.51313750 -2096.31432394 829.80118644 -1406.58128585 701.17733799 2.00602788 40.999984805061 40.999984805061 81.999969610121 -44.216440504908 -3.737098341283 -47.953538846191 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 -681.6970 -681.5766 -681.5208 -531.4788 -531.0563 -531.0449 -530.9759 -530.9652 -192.2961 -35.6527 -34.4091 -34.2824 -31.8204 -31.2444 -31.0971 -30.7917 -30.6156 -17.8345 -17.6960 -16.9586 -16.9267 -16.7166 -16.6600 -15.9368 -15.2747 -15.0438 -13.7861 -13.4774 -13.1867 -12.8189 -12.6526 -12.6133 -12.4289 -12.0647 -11.8704 -11.4773 -11.3637 -10.9378 -10.8043 -10.6632 -10.6037 2.6361 3.0069 3.9157 3.9780 5.3922 5.7061 6.5163 7.6692 7.7637 7.8981 8.2595 8.8736 9.6611 10.2116 10.9236 13.1899 14.1842 15.0788 21.8197 22.0077 22.3337 23.1473 23.6169 24.1448 24.6484 24.9726 25.4479 25.9664 26.4583 26.5728 27.2735 27.7713 28.4444 29.5952 29.8508 30.0994 30.7575 30.8558 31.1700 31.6694 31.8256 32.0483 32.7178 33.0660 33.3937 33.6687 33.9625 34.4326 34.6096 34.8008 35.6235 36.2213 36.7604 36.9762 37.3184 38.1543 39.0955 40.3509 40.6347 41.6692 45.1510 45.7749 45.9169 46.6786 47.1867 47.3537 47.5733 47.6368 47.7590 47.8885 48.0055 48.0485 48.3648 48.4281 48.6310 48.8757 48.9853 49.1890 49.5308 51.7282 52.0283 52.5809 53.0576 53.8164 55.7674 57.2960 59.1837 64.7812 65.9300 66.9947 67.5704 67.8575 68.1461 69.2715 69.7501 72.1012 72.9650 73.6415 74.1093 75.3214 78.9199 82.0550 88.4785 88.9724 89.2647 270.1100 687.2442 688.4156 692.4250 694.0723 697.7499 890.7546 891.7543 899.8951 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 0.510385 -0.861069 0.437389 -0.828490 0.447310 0.467049 0.454003 -0.808477 0.511256 -0.862320 0.437424 0.465685 -0.846019 0.433860 0.466721 0.726618 -0.391574 -0.381738 -0.378014 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 0.4896 8.8611 0.5626 8.8285 0.5527 0.5330 0.5460 8.8085 0.4887 8.8623 0.5626 0.5343 8.8460 0.5661 0.5333 4.2734 9.3916 9.3817 9.3780 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 0.5104 -0.8611 0.4374 -0.8285 0.4473 0.4670 0.4540 -0.8085 0.5113 -0.8623 0.4374 0.4657 -0.8460 0.4339 0.4667 0.7266 -0.3916 -0.3817 -0.3780 0.7641 1.7004 0.7905 1.7283 0.7896 0.8053 0.7890 1.8276 0.7615 1.6967 0.7906 0.8064 1.6984 0.7931 0.7904 3.6308 1.0150 1.0348 1.0311 0.7641 1.7004 0.7905 1.7283 0.7896 0.8053 0.7890 1.8276 0.7615 1.6967 0.7906 0.8064 1.6984 0.7931 0.7904 3.6308 1.0150 1.0348 1.0311 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5399 0.2185 0.7889 0.6438 0.2194 0.7722 0.7567 0.1564 0.1613 0.5365 0.6972 0.7891 0.6488 0.7939 0.7135 0.9572 0.9234 0.9614 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006838794 -705.343822138261 1.22611 -1.10507 0.12104 9.85897 -9.07023 0.78874 -3.12242 3.10494 -0.01748 0.79817 2.02878 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:-.8994,1.2473,.3307;2.0611,1.748,-.3931;2.0456,1.683,-1.3507;-2.9964,-.3175,-1.5353;-2.2333,-.5213,-2.0847;2.7431,1.0998,-.0919;-2.9149,-.9434,-.8072;-.0535,.7496,.6052;.7669,1.209,.2046;-2.1881,1.883,-.1949;-2.8221,2.0768,.4993;-2.5908,1.1728,-.7478;3.581,-.2551,.5044;3.9545,-.105,1.3754;2.8421,-.863,.6454;-.1034,-.7584,.3485;.0057,-.9872,-1.0165;.9745,-1.3181,1.0224;-1.3115,-1.2096,.8387; 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 561.2437874806 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 2.107e-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:-.8994,1.2473,.3307;2.0611,1.748,-.3931;2.0456,1.683,-1.3507;-2.9964,-.3175,-1.5353;-2.2333,-.5213,-2.0847;2.7431,1.0998,-.0919;-2.9149,-.9434,-.8072;-.0535,.7496,.6052;.7669,1.209,.2046;-2.1881,1.883,-.1949;-2.8221,2.0768,.4993;-2.5908,1.1728,-.7478;3.581,-.2551,.5044;3.9545,-.105,1.3754;2.8421,-.863,.6454;-.1034,-.7584,.3485;.0057,-.9872,-1.0165;.9745,-1.3181,1.0224;-1.3115,-1.2096,.8387; -705.40411039 561.24378748 -1266.64789787 -2096.58281459 829.93491672 -1406.59213929 701.18802891 2.00601277 40.999980014131 40.999980014131 81.999960028261 -44.217863086698 -3.737358948815 -47.955222035514 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 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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 -681.6955 -681.5757 -681.5204 -531.4675 -531.0508 -531.0343 -530.9765 -530.9659 -192.2861 -35.6596 -34.4141 -34.2870 -31.8195 -31.2436 -31.0969 -30.7889 -30.6180 -17.8330 -17.7040 -16.9615 -16.9285 -16.7236 -16.6610 -15.9419 -15.2771 -15.0506 -13.7858 -13.4751 -13.1838 -12.8177 -12.6551 -12.6091 -12.4273 -12.0646 -11.8711 -11.4775 -11.3635 -10.9314 -10.8046 -10.6598 -10.6032 2.6455 3.0123 3.9209 3.9868 5.4076 5.7152 6.5333 7.6774 7.7663 7.9063 8.2599 8.8871 9.6814 10.2203 10.9346 13.2108 14.1940 15.0968 21.8238 22.0213 22.3262 23.1679 23.5921 24.1531 24.6354 24.9779 25.4461 25.9670 26.4704 26.5758 27.2726 27.7711 28.4345 29.6021 29.8500 30.1093 30.7747 30.8653 31.1618 31.6816 31.8396 32.0556 32.7218 33.0772 33.3821 33.6641 33.9820 34.4228 34.6127 34.8071 35.6247 36.2135 36.7690 36.9812 37.3333 38.1649 39.1331 40.3752 40.6620 41.7125 45.1631 45.7977 45.9337 46.6844 47.1831 47.3649 47.5791 47.6362 47.7613 47.8963 48.0127 48.0562 48.3715 48.4362 48.6311 48.8975 49.0106 49.2004 49.5285 51.7519 52.0437 52.5919 53.0641 53.8153 55.7365 57.3054 59.2136 64.8006 65.9388 67.0438 67.5889 67.8905 68.1773 69.2940 69.7709 72.1208 72.9767 73.6651 74.1154 75.3806 78.9827 82.0819 88.5092 88.9869 89.3042 270.1588 687.2584 688.4359 692.4451 694.0846 697.7696 890.7809 891.7571 899.9099 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 0.510516 -0.861313 0.437552 -0.828779 0.447371 0.467030 0.454148 -0.808387 0.511201 -0.862665 0.437405 0.465758 -0.846032 0.433873 0.466806 0.725177 -0.390184 -0.381474 -0.378003 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 0.4895 8.8613 0.5624 8.8288 0.5526 0.5330 0.5459 8.8084 0.4888 8.8627 0.5626 0.5342 8.8460 0.5661 0.5332 4.2748 9.3902 9.3815 9.3780 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 0.5105 -0.8613 0.4376 -0.8288 0.4474 0.4670 0.4541 -0.8084 0.5112 -0.8627 0.4374 0.4658 -0.8460 0.4339 0.4668 0.7252 -0.3902 -0.3815 -0.3780 0.7638 1.7000 0.7903 1.7281 0.7895 0.8054 0.7892 1.8274 0.7615 1.6961 0.7906 0.8065 1.6987 0.7930 0.7904 3.6324 1.0169 1.0349 1.0310 0.7638 1.7000 0.7903 1.7281 0.7895 0.8054 0.7892 1.8274 0.7615 1.6961 0.7906 0.8065 1.6987 0.7930 0.7904 3.6324 1.0169 1.0349 1.0310 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5400 0.2183 0.7888 0.6433 0.2198 0.7722 0.7560 0.1568 0.1618 0.5360 0.6977 0.7891 0.6484 0.7939 0.7131 0.9596 0.9232 0.9604 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006838903 -705.343863000008 1.22946 -1.10719 0.12227 9.86575 -9.06728 0.79847 -3.02088 3.01201 -0.00887 0.80783 2.05334 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:-.8878,1.2452,.3066;2.0791,1.764,-.3643;2.0852,1.732,-1.3243;-3.0358,-.3399,-1.4968;-2.2929,-.5586,-2.0683;2.7589,1.1109,-.0671;-2.9344,-.9498,-.7567;-.0452,.7438,.5838;.7802,1.2087,.1983;-2.175,1.8792,-.219;-2.7976,2.1033,.4774;-2.5955,1.1591,-.747;3.5863,-.2508,.5217;3.9323,-.1117,1.4064;2.8431,-.8608,.6333;-.1023,-.7613,.3177;-.0073,-.9862,-1.0472;.9783,-1.3274,.9814;-1.3084,-1.2088,.8168; 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 561.1228693054 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 2.099e-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:-.8878,1.2452,.3066;2.0791,1.764,-.3643;2.0852,1.732,-1.3243;-3.0358,-.3399,-1.4968;-2.2929,-.5586,-2.0683;2.7589,1.1109,-.0671;-2.9344,-.9498,-.7567;-.0452,.7438,.5838;.7802,1.2087,.1983;-2.175,1.8792,-.219;-2.7976,2.1033,.4774;-2.5955,1.1591,-.747;3.5863,-.2508,.5217;3.9323,-.1117,1.4064;2.8431,-.8608,.6333;-.1023,-.7613,.3177;-.0073,-.9862,-1.0472;.9783,-1.3274,.9814;-1.3084,-1.2088,.8168; -705.40435721 561.12286931 -1266.52722651 -2096.35868795 829.83146144 -1406.59024609 701.18588888 2.00601619 40.999965948868 40.999965948868 81.999931897736 -44.217625668111 -3.737544395905 -47.955170064016 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 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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 -681.6967 -681.5765 -681.5083 -531.4507 -531.0444 -531.0133 -530.9860 -530.9732 -192.2736 -35.6628 -34.4179 -34.2844 -31.8094 -31.2301 -31.0838 -30.7715 -30.6081 -17.8281 -17.7134 -16.9600 -16.9159 -16.7247 -16.6483 -15.9427 -15.2743 -15.0559 -13.7803 -13.4647 -13.1742 -12.8101 -12.6569 -12.5970 -12.4185 -12.0630 -11.8688 -11.4733 -11.3547 -10.9172 -10.8028 -10.6521 -10.6003 2.6551 3.0131 3.9120 3.9918 5.4383 5.7163 6.5513 7.6909 7.7705 7.9063 8.2622 8.8982 9.7096 10.2301 10.9529 13.2300 14.1968 15.1149 21.8132 22.0650 22.3236 23.2153 23.5380 24.1613 24.5914 24.9815 25.4235 25.9633 26.4893 26.5786 27.2696 27.7618 28.3949 29.6168 29.8501 30.1233 30.8052 30.8948 31.1437 31.6966 31.8636 32.0677 32.7184 33.1016 33.3640 33.6342 34.0113 34.3952 34.6072 34.8191 35.6179 36.1933 36.7880 36.9848 37.3654 38.1615 39.2285 40.4199 40.7212 41.7838 45.1719 45.8225 45.9841 46.7017 47.1729 47.3823 47.5947 47.6393 47.7694 47.9114 48.0117 48.0887 48.3874 48.4602 48.6216 48.9271 49.0332 49.2260 49.5240 51.7814 52.0742 52.6033 53.0700 53.7826 55.6371 57.3223 59.2602 64.8267 65.9126 67.0692 67.6073 67.9197 68.2063 69.2977 69.7783 72.1254 72.9448 73.6779 74.0962 75.4602 79.0619 82.1070 88.5468 89.0036 89.3273 270.2122 687.2745 688.4569 692.4786 694.1110 697.7954 890.8052 891.7419 899.9080 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 0.510651 -0.861907 0.437767 -0.829477 0.447386 0.467059 0.454560 -0.808581 0.511268 -0.863051 0.437140 0.465900 -0.845877 0.433899 0.466897 0.724489 -0.387870 -0.381581 -0.378671 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 0.4893 8.8619 0.5622 8.8295 0.5526 0.5329 0.5454 8.8086 0.4887 8.8631 0.5629 0.5341 8.8459 0.5661 0.5331 4.2755 9.3879 9.3816 9.3787 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 0.5107 -0.8619 0.4378 -0.8295 0.4474 0.4671 0.4546 -0.8086 0.5113 -0.8631 0.4371 0.4659 -0.8459 0.4339 0.4669 0.7245 -0.3879 -0.3816 -0.3787 0.7635 1.6990 0.7902 1.7277 0.7892 0.8054 0.7898 1.8267 0.7614 1.6952 0.7908 0.8064 1.6994 0.7930 0.7906 3.6328 1.0200 1.0346 1.0302 0.7635 1.6990 0.7902 1.7277 0.7892 0.8054 0.7898 1.8267 0.7614 1.6952 0.7908 0.8064 1.6994 0.7930 0.7906 3.6328 1.0200 1.0346 1.0302 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5398 0.2182 0.7886 0.6422 0.2207 0.7727 0.7539 0.1577 0.1628 0.5347 0.6988 0.7892 0.6473 0.7939 0.7126 0.9640 0.9222 0.9571 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006830978 -705.343906587900 1.23485 -1.10558 0.12927 9.90843 -9.07906 0.82936 -2.77743 2.79099 0.01356 0.83949 2.13381 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:-.8885,1.2446,.3047;2.0785,1.7647,-.3637;2.085,1.7325,-1.3234;-3.0357,-.3388,-1.493;-2.2948,-.557,-2.067;2.7585,1.1122,-.0661;-2.9311,-.9499,-.7551;-.0462,.7427,.5828;.7798,1.2072,.1984;-2.1751,1.8813,-.2208;-2.7974,2.103,.4756;-2.5944,1.1619,-.7498;3.5858,-.2497,.522;3.935,-.1113,1.4049;2.844,-.8601,.6356;-.1028,-.7632,.3177;-.0092,-.9873,-1.0478;.9781,-1.3301,.9804;-1.3086,-1.2121,.8174; 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 561.0600353664 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 2.102e-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 0.007 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:-.8885,1.2446,.3047;2.0785,1.7647,-.3637;2.085,1.7325,-1.3234;-3.0357,-.3388,-1.493;-2.2948,-.557,-2.067;2.7585,1.1122,-.0661;-2.9311,-.9499,-.7551;-.0462,.7427,.5828;.7798,1.2072,.1984;-2.1751,1.8813,-.2208;-2.7974,2.103,.4756;-2.5944,1.1619,-.7498;3.5858,-.2497,.522;3.935,-.1113,1.4049;2.844,-.8601,.6356;-.1028,-.7632,.3177;-.0092,-.9873,-1.0478;.9781,-1.3301,.9804;-1.3086,-1.2121,.8174; -705.40434051 561.06003537 -1266.46437588 -2096.22906065 829.76468477 -1406.59474391 701.19040339 2.00600969 40.999967247099 40.999967247099 81.999934494198 -44.218250000948 -3.737561973209 -47.955811974157 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 -681.6992 -681.5769 -681.5071 -531.4539 -531.0421 -531.0128 -530.9852 -530.9751 -192.2790 -35.6608 -34.4171 -34.2825 -31.8096 -31.2368 -31.0912 -30.7780 -30.6129 -17.8274 -17.7119 -16.9660 -16.9226 -16.7315 -16.6495 -15.9414 -15.2737 -15.0543 -13.7820 -13.4695 -13.1759 -12.8104 -12.6575 -12.5997 -12.4193 -12.0637 -11.8696 -11.4734 -11.3538 -10.9202 -10.8059 -10.6533 -10.6009 2.6584 3.0174 3.9159 3.9986 5.4432 5.7179 6.5492 7.6969 7.7743 7.9040 8.2668 8.8954 9.7057 10.2282 10.9444 13.2228 14.1906 15.1094 21.8151 22.0581 22.3254 23.2171 23.5400 24.1607 24.5956 24.9896 25.4250 25.9688 26.4892 26.5848 27.2717 27.7621 28.3978 29.6257 29.8587 30.1217 30.8114 30.8909 31.1439 31.6947 31.8643 32.0708 32.7247 33.1059 33.3660 33.6310 34.0132 34.3910 34.6027 34.8192 35.6195 36.1937 36.7882 36.9832 37.3664 38.1647 39.2359 40.4157 40.7210 41.7787 45.1658 45.8170 45.9882 46.7002 47.1698 47.3781 47.5901 47.6338 47.7650 47.9089 48.0007 48.0846 48.3823 48.4606 48.6172 48.9181 49.0185 49.2233 49.5262 51.7758 52.0714 52.5926 53.0665 53.7689 55.6219 57.3287 59.2391 64.8452 65.9329 67.0443 67.5965 67.9256 68.2103 69.2889 69.7719 72.1532 72.9621 73.7077 74.1133 75.4500 79.0495 82.0884 88.5388 88.9999 89.3070 270.1903 687.2856 688.4599 692.4759 694.1108 697.7912 890.7934 891.7384 899.9003 -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 0.510545 -0.861913 0.437767 -0.829694 0.447271 0.467113 0.454756 -0.808953 0.511257 -0.863103 0.437202 0.466006 -0.846017 0.433978 0.466885 0.725393 -0.388091 -0.381572 -0.378833 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 0.4895 8.8619 0.5622 8.8297 0.5527 0.5329 0.5452 8.8090 0.4887 8.8631 0.5628 0.5340 8.8460 0.5660 0.5331 4.2746 9.3881 9.3816 9.3788 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 0.5105 -0.8619 0.4378 -0.8297 0.4473 0.4671 0.4548 -0.8090 0.5113 -0.8631 0.4372 0.4660 -0.8460 0.4340 0.4669 0.7254 -0.3881 -0.3816 -0.3788 0.7636 1.6991 0.7902 1.7276 0.7893 0.8053 0.7897 1.8263 0.7615 1.6953 0.7908 0.8064 1.6991 0.7929 0.7906 3.6316 1.0197 1.0347 1.0301 0.7636 1.6991 0.7902 1.7276 0.7893 0.8053 0.7897 1.8263 0.7615 1.6953 0.7908 0.8064 1.6991 0.7929 0.7906 3.6316 1.0197 1.0347 1.0301 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5398 0.2184 0.7886 0.6424 0.2207 0.7729 0.7536 0.1577 0.1626 0.5347 0.6982 0.7892 0.6473 0.7939 0.7127 0.9637 0.9224 0.9567 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006830307 -705.343917884691 1.24461 -1.10794 0.13667 9.92440 -9.09566 0.82874 -2.77741 2.78956 0.01215 0.84002 2.13517 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:-.8892,1.2411,.2941;2.0784,1.769,-.3567;2.091,1.7438,-1.3166;-3.0424,-.3398,-1.4764;-2.3113,-.5589,-2.062;2.7593,1.118,-.0593;-2.9205,-.9477,-.7389;-.0491,.7367,.5761;.7801,1.2009,.1993;-2.1726,1.887,-.2324;-2.7901,2.1145,.4657;-2.5971,1.1659,-.7545;3.5877,-.244,.5262;3.9394,-.1107,1.4084;2.849,-.8579,.6369;-.1045,-.7713,.3118;-.0153,-.9919,-1.0553;.9774,-1.3402,.972;-1.309,-1.2238,.8144; 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 560.7175996465 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 2.111e-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:-.8892,1.2411,.2941;2.0784,1.769,-.3567;2.091,1.7438,-1.3166;-3.0424,-.3398,-1.4764;-2.3113,-.5589,-2.062;2.7593,1.118,-.0593;-2.9205,-.9477,-.7389;-.0491,.7367,.5761;.7801,1.2009,.1993;-2.1726,1.887,-.2324;-2.7901,2.1145,.4657;-2.5971,1.1659,-.7545;3.5877,-.244,.5262;3.9394,-.1107,1.4084;2.849,-.8579,.6369;-.1045,-.7713,.3118;-.0153,-.9919,-1.0553;.9774,-1.3402,.972;-1.309,-1.2238,.8144; -705.40430011 560.71759965 -1266.12189976 -2095.53908997 829.41719021 -1406.59002181 701.18572170 2.00601635 40.999966247934 40.999966247934 81.999932495867 -44.217835995264 -3.737452017942 -47.955288013206 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 -681.7056 -681.5872 -681.5008 -531.4621 -531.0316 -531.0074 -530.9850 -530.9820 -192.2946 -35.6560 -34.4169 -34.2779 -31.8063 -31.2416 -31.0990 -30.7802 -30.6156 -17.8242 -17.7105 -16.9744 -16.9246 -16.7409 -16.6398 -15.9379 -15.2723 -15.0519 -13.7816 -13.4759 -13.1776 -12.8079 -12.6601 -12.6020 -12.4184 -12.0668 -11.8734 -11.4754 -11.3488 -10.9215 -10.8115 -10.6548 -10.5995 2.6607 3.0204 3.9149 4.0077 5.4563 5.7090 6.5400 7.7055 7.7811 7.8971 8.2744 8.8845 9.6955 10.2244 10.9192 13.2067 14.1779 15.0917 21.8168 22.0545 22.3325 23.2341 23.5316 24.1603 24.5994 24.9952 25.4144 25.9753 26.4856 26.5949 27.2745 27.7619 28.3948 29.6481 29.8782 30.1133 30.8300 30.8848 31.1400 31.6893 31.8663 32.0787 32.7337 33.1187 33.3673 33.6038 34.0118 34.3733 34.5830 34.8175 35.6178 36.1894 36.7846 36.9696 37.3735 38.1577 39.2921 40.4042 40.7353 41.7795 45.1507 45.7841 46.0066 46.6978 47.1628 47.3711 47.5885 47.6236 47.7598 47.9071 47.9734 48.0991 48.3797 48.4682 48.6002 48.8929 48.9727 49.2224 49.5287 51.7654 52.0709 52.5659 53.0570 53.7224 55.5649 57.3267 59.1786 64.8856 65.9190 66.9750 67.5583 67.9361 68.2198 69.2602 69.7486 72.1778 72.9456 73.7481 74.1295 75.4226 79.0308 82.0317 88.5174 88.9961 89.2387 270.1283 687.3102 688.4587 692.4706 694.1167 697.7824 890.7528 891.7267 899.8757 -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 0.510133 -0.861973 0.437744 -0.830336 0.446932 0.467192 0.455399 -0.810052 0.511319 -0.862955 0.437027 0.466032 -0.846059 0.434216 0.466706 0.728200 -0.388467 -0.381567 -0.379491 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 0.4899 8.8620 0.5623 8.8303 0.5531 0.5328 0.5446 8.8101 0.4887 8.8630 0.5630 0.5340 8.8461 0.5658 0.5333 4.2718 9.3885 9.3816 9.3795 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 0.5101 -0.8620 0.4377 -0.8303 0.4469 0.4672 0.4554 -0.8101 0.5113 -0.8630 0.4370 0.4660 -0.8461 0.4342 0.4667 0.7282 -0.3885 -0.3816 -0.3795 0.7642 1.6990 0.7902 1.7272 0.7894 0.8051 0.7898 1.8249 0.7617 1.6956 0.7909 0.8063 1.6988 0.7927 0.7906 3.6279 1.0192 1.0349 1.0298 0.7642 1.6990 0.7902 1.7272 0.7894 0.8051 0.7898 1.8249 0.7617 1.6956 0.7909 0.8063 1.6988 0.7927 0.7906 3.6279 1.0192 1.0349 1.0298 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5395 0.2192 0.7887 0.6427 0.2206 0.7734 0.7518 0.1581 0.1621 0.5349 0.6966 0.7894 0.6470 0.7937 0.7134 0.9635 0.9231 0.9544 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006824630 -705.343921585482 1.27457 -1.11323 0.16134 9.99524 -9.15572 0.83952 -2.73139 2.74707 0.01568 0.85503 2.17330 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:-.8899,1.2387,.2906;2.0784,1.7707,-.3515;2.0934,1.7496,-1.3116;-3.0468,-.3418,-1.4685;-2.3217,-.5618,-2.0619;2.7603,1.1205,-.0549;-2.9153,-.9462,-.7293;-.0507,.7335,.573;.7783,1.1988,.1978;-2.1701,1.8887,-.2374;-2.7863,2.1222,.4604;-2.5978,1.1666,-.756;3.5901,-.2421,.5282;3.9413,-.1107,1.4112;2.8523,-.8578,.6364;-.1052,-.7743,.3075;-.0176,-.9949,-1.0595;.9775,-1.3416,.9669;-1.309,-1.2273,.8115; 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 560.6543734203 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 2.109e-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:-.8899,1.2387,.2906;2.0784,1.7707,-.3515;2.0934,1.7496,-1.3116;-3.0468,-.3418,-1.4685;-2.3217,-.5618,-2.0619;2.7603,1.1205,-.0549;-2.9153,-.9462,-.7293;-.0507,.7335,.573;.7783,1.1988,.1978;-2.1701,1.8887,-.2374;-2.7863,2.1222,.4604;-2.5978,1.1666,-.756;3.5901,-.2421,.5282;3.9413,-.1107,1.4112;2.8523,-.8578,.6364;-.1052,-.7743,.3075;-.0176,-.9949,-1.0595;.9775,-1.3416,.9669;-1.309,-1.2273,.8115; -705.40434058 560.65437342 -1266.05871400 -2095.41609800 829.35738400 -1406.58779375 701.18345317 2.00601966 40.999963019791 40.999963019791 81.999926039582 -44.217508472210 -3.737444130028 -47.954952602238 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 -681.7056 -681.5885 -681.5032 -531.4587 -531.0338 -531.0040 -530.9846 -530.9826 -192.2945 -35.6583 -34.4191 -34.2800 -31.8057 -31.2371 -31.0938 -30.7746 -30.6125 -17.8215 -17.7132 -16.9730 -16.9220 -16.7392 -16.6331 -15.9399 -15.2733 -15.0542 -13.7798 -13.4741 -13.1763 -12.8061 -12.6612 -12.5994 -12.4165 -12.0669 -11.8746 -11.4766 -11.3484 -10.9200 -10.8113 -10.6531 -10.5973 2.6603 3.0187 3.9115 4.0061 5.4593 5.7082 6.5419 7.7044 7.7787 7.8973 8.2730 8.8888 9.6969 10.2281 10.9159 13.2134 14.1821 15.0960 21.8265 22.0584 22.3352 23.2400 23.5253 24.1606 24.5999 24.9895 25.4081 25.9757 26.4821 26.5936 27.2714 27.7599 28.3896 29.6537 29.8867 30.1091 30.8391 30.8803 31.1338 31.6876 31.8660 32.0730 32.7368 33.1225 33.3675 33.5992 34.0101 34.3647 34.5804 34.8190 35.6256 36.1860 36.7834 36.9614 37.3806 38.1450 39.3194 40.4013 40.7519 41.7935 45.1543 45.7827 46.0092 46.7001 47.1653 47.3771 47.5908 47.6274 47.7624 47.9122 47.9752 48.1122 48.3862 48.4739 48.5985 48.8950 48.9721 49.2269 49.5255 51.7680 52.0753 52.5674 53.0525 53.7191 55.5523 57.3222 59.1756 64.8905 65.8926 66.9789 67.5594 67.9303 68.2189 69.2651 69.7506 72.1665 72.9203 73.7359 74.1194 75.4326 79.0497 82.0278 88.5232 89.0011 89.2444 270.1350 687.3158 688.4556 692.4639 694.1170 697.7887 890.7533 891.7294 899.8798 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 0.509966 -0.862007 0.437678 -0.830626 0.446738 0.467200 0.455752 -0.809983 0.511273 -0.863030 0.437015 0.465989 -0.845834 0.434203 0.466583 0.728113 -0.388167 -0.381304 -0.379559 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 0.4900 8.8620 0.5623 8.8306 0.5533 0.5328 0.5442 8.8100 0.4887 8.8630 0.5630 0.5340 8.8458 0.5658 0.5334 4.2719 9.3882 9.3813 9.3796 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 0.5100 -0.8620 0.4377 -0.8306 0.4467 0.4672 0.4558 -0.8100 0.5113 -0.8630 0.4370 0.4660 -0.8458 0.4342 0.4666 0.7281 -0.3882 -0.3813 -0.3796 0.7645 1.6988 0.7902 1.7270 0.7894 0.8051 0.7899 1.8248 0.7617 1.6955 0.7909 0.8064 1.6990 0.7928 0.7906 3.6279 1.0196 1.0351 1.0298 0.7645 1.6988 0.7902 1.7270 0.7894 0.8051 0.7899 1.8248 0.7617 1.6955 0.7909 0.8064 1.6990 0.7928 0.7906 3.6279 1.0196 1.0351 1.0298 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.5394 0.2195 0.7887 0.6428 0.2204 0.7738 0.7507 0.1584 0.1619 0.5351 0.6965 0.7894 0.6468 0.7937 0.7138 0.9643 0.9238 0.9533 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006822515 -705.343925740096 1.28336 -1.11566 0.16770 10.02122 -9.17487 0.84635 -2.70209 2.71746 0.01537 0.86294 2.19342 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:-.8899,1.2387,.2906;2.0784,1.7707,-.3515;2.0934,1.7496,-1.3116;-3.0468,-.3418,-1.4685;-2.3217,-.5618,-2.0619;2.7603,1.1205,-.0549;-2.9153,-.9462,-.7293;-.0507,.7335,.573;.7783,1.1988,.1978;-2.1701,1.8887,-.2374;-2.7863,2.1222,.4604;-2.5978,1.1666,-.756;3.5901,-.2421,.5282;3.9413,-.1107,1.4112;2.8523,-.8578,.6364;-.1052,-.7743,.3075;-.0176,-.9949,-1.0595;.9775,-1.3416,.9669;-1.309,-1.2273,.8115; 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 560.6543734203 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 2.109e-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 0.017 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:-.8899,1.2387,.2906;2.0784,1.7707,-.3515;2.0934,1.7496,-1.3116;-3.0468,-.3418,-1.4685;-2.3217,-.5618,-2.0619;2.7603,1.1205,-.0549;-2.9153,-.9462,-.7293;-.0507,.7335,.573;.7783,1.1988,.1978;-2.1701,1.8887,-.2374;-2.7863,2.1222,.4604;-2.5978,1.1666,-.756;3.5901,-.2421,.5282;3.9413,-.1107,1.4112;2.8523,-.8578,.6364;-.1052,-.7743,.3075;-.0176,-.9949,-1.0595;.9775,-1.3416,.9669;-1.309,-1.2273,.8115; -705.40433797 560.65437342 -1266.05871139 -2095.41596328 829.35725189 -1406.58763433 701.18329637 2.00601988 40.999963019957 40.999963019957 81.999926039915 -44.217503768872 -3.737443909628 -47.954947678500 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 -681.7057 -681.5888 -681.5034 -531.4590 -531.0334 -531.0031 -530.9842 -530.9823 -192.2945 -35.6584 -34.4192 -34.2801 -31.8058 -31.2369 -31.0936 -30.7744 -30.6124 -17.8216 -17.7132 -16.9729 -16.9219 -16.7391 -16.6329 -15.9399 -15.2734 -15.0542 -13.7797 -13.4740 -13.1762 -12.8061 -12.6612 -12.5994 -12.4164 -12.0670 -11.8747 -11.4767 -11.3485 -10.9199 -10.8112 -10.6529 -10.5971 2.6603 3.0187 3.9116 4.0061 5.4594 5.7082 6.5419 7.7044 7.7788 7.8973 8.2730 8.8888 9.6969 10.2281 10.9158 13.2134 14.1820 15.0960 21.8265 22.0585 22.3352 23.2401 23.5253 24.1607 24.6000 24.9896 25.4081 25.9758 26.4822 26.5936 27.2715 27.7600 28.3897 29.6538 29.8867 30.1091 30.8393 30.8803 31.1339 31.6877 31.8661 32.0730 32.7368 33.1224 33.3675 33.5992 34.0101 34.3647 34.5803 34.8190 35.6256 36.1859 36.7834 36.9614 37.3805 38.1450 39.3194 40.4013 40.7518 41.7935 45.1543 45.7827 46.0091 46.7003 47.1654 47.3772 47.5909 47.6274 47.7624 47.9123 47.9753 48.1124 48.3863 48.4740 48.5985 48.8950 48.9721 49.2269 49.5256 51.7680 52.0754 52.5674 53.0525 53.7191 55.5523 57.3222 59.1755 64.8907 65.8927 66.9788 67.5593 67.9304 68.2189 69.2651 69.7505 72.1667 72.9204 73.7360 74.1195 75.4326 79.0496 82.0277 88.5231 89.0011 89.2443 270.1350 687.3163 688.4561 692.4643 694.1173 697.7885 890.7532 891.7293 899.8796 -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 0.509967 -0.862006 0.437678 -0.830613 0.446734 0.467198 0.455746 -0.809988 0.511273 -0.863025 0.437013 0.465986 -0.845824 0.434198 0.466579 0.728117 -0.388168 -0.381304 -0.379561 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 0.4900 8.8620 0.5623 8.8306 0.5533 0.5328 0.5443 8.8100 0.4887 8.8630 0.5630 0.5340 8.8458 0.5658 0.5334 4.2719 9.3882 9.3813 9.3796 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 0.5100 -0.8620 0.4377 -0.8306 0.4467 0.4672 0.4557 -0.8100 0.5113 -0.8630 0.4370 0.4660 -0.8458 0.4342 0.4666 0.7281 -0.3882 -0.3813 -0.3796 0.7645 1.6988 0.7902 1.7270 0.7894 0.8051 0.7899 1.8248 0.7617 1.6955 0.7909 0.8064 1.6990 0.7928 0.7906 3.6279 1.0196 1.0351 1.0298 0.7645 1.6988 0.7902 1.7270 0.7894 0.8051 0.7899 1.8248 0.7617 1.6955 0.7909 0.8064 1.6990 0.7928 0.7906 3.6279 1.0196 1.0351 1.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5394 0.2195 0.7887 0.6428 0.2204 0.7738 0.7507 0.1584 0.1619 0.5351 0.6965 0.7894 0.6468 0.7937 0.7138 0.9643 0.9238 0.9533 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006822515 -705.343923128357 1.28336 -1.11566 0.16770 10.02122 -9.17486 0.84636 -2.70209 2.71744 0.01534 0.86295 2.19345