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:1.8038,.1009,.4249;-.4749,2.065,.8858;-1.1806,1.5718,1.3627;-2.2906,.2928,1.8708;-1.7627,-.4877,1.6614;-.8951,2.4167,.0707;-3.0425,.2506,1.2744;.982,.3526,-.072;.4041,1.1197,.4028;-1.5255,2.4225,-1.5941;-.9566,2.8479,-2.2339;-1.4475,1.4793,-1.7766;3.0635,-.8424,1.0211;2.6453,-1.4211,1.6648;3.1885,-1.3891,.241;.2145,-.8939,-.5138;-.7642,-.4575,-1.3921;1.123,-1.7479,-1.0942;-.366,-1.503,.6043; 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 564.7150721526 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 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.8038,.1009,.4249;-.4749,2.065,.8858;-1.1806,1.5718,1.3627;-2.2906,.2928,1.8708;-1.7627,-.4877,1.6614;-.8951,2.4167,.0707;-3.0425,.2506,1.2744;.982,.3526,-.072;.4041,1.1197,.4028;-1.5255,2.4225,-1.5941;-.9566,2.8479,-2.2339;-1.4475,1.4793,-1.7766;3.0635,-.8424,1.0211;2.6453,-1.4211,1.6648;3.1885,-1.3891,.241;.2145,-.8939,-.5138;-.7642,-.4575,-1.3921;1.123,-1.7479,-1.0942;-.366,-1.503,.6043; -705.40047384 564.71507215 -1270.11554599 -2103.32152688 833.20598089 -1406.59596417 701.19549033 2.00599688 40.999985817691 40.999985817691 81.999971635383 -44.216857208188 -3.737015776973 -47.953872985161 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 -681.8046 -681.7911 -681.5470 -531.5282 -531.4677 -530.9913 -530.9026 -530.7770 -192.3850 -35.7658 -34.5313 -34.3926 -31.8789 -31.4354 -31.0917 -30.9442 -30.4597 -17.9306 -17.7037 -17.2405 -16.9480 -16.8067 -16.5583 -15.9819 -15.3820 -15.1344 -13.7999 -13.4312 -13.1448 -13.0422 -12.8057 -12.6528 -12.5035 -12.1886 -11.9473 -11.5959 -11.5064 -11.0947 -10.8253 -10.6708 -10.4214 2.5266 2.8560 3.5102 4.9556 5.3528 5.6808 5.9550 6.7119 7.4964 8.1288 8.4201 8.7324 9.5038 10.2813 11.1850 12.8837 13.9245 14.8749 20.8746 22.1297 22.4542 22.9416 23.1995 23.9880 24.8374 25.2259 25.5104 25.9846 26.1323 26.4908 27.2220 27.8070 28.3768 29.2765 29.7999 29.8983 30.3173 30.4349 30.7864 31.1476 31.7434 31.8788 32.6213 33.2495 33.7368 33.7570 34.1914 34.3558 34.5128 35.3493 35.5332 35.7704 36.5513 36.8956 37.3882 38.0978 39.4941 40.4490 40.9155 41.4359 44.8411 45.6749 45.9520 46.8010 47.1555 47.2702 47.4617 47.6150 47.7234 47.8143 47.8920 48.0325 48.2941 48.7229 48.7967 49.0236 49.1695 49.3364 49.6248 51.6122 52.1167 52.4964 53.1778 53.3941 55.6338 56.6682 59.1665 64.0193 65.3528 65.5944 67.0250 67.3587 68.5200 69.3590 69.9583 72.0115 72.3967 72.6853 73.5169 74.1741 79.2066 81.9901 88.5882 88.6824 89.4392 270.2469 687.4041 688.4783 689.8952 694.0004 697.9095 890.4808 891.5235 899.6248 -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 0.500563 -0.893744 0.465163 -0.839092 0.458723 0.461952 0.432385 -0.811753 0.511267 -0.840986 0.433905 0.453382 -0.813433 0.446307 0.454125 0.726851 -0.381478 -0.369351 -0.394784 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 0.4994 8.8937 0.5348 8.8391 0.5413 0.5380 0.5676 8.8118 0.4887 8.8410 0.5661 0.5466 8.8134 0.5537 0.5459 4.2731 9.3815 9.3694 9.3948 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 0.5006 -0.8937 0.4652 -0.8391 0.4587 0.4620 0.4324 -0.8118 0.5113 -0.8410 0.4339 0.4534 -0.8134 0.4463 0.4541 0.7269 -0.3815 -0.3694 -0.3948 0.7678 1.6901 0.8075 1.7025 0.7962 0.8093 0.7942 1.8204 0.7549 1.6945 0.7930 0.7989 1.7446 0.7830 0.7839 3.6271 1.0314 1.0399 1.0182 0.7678 1.6901 0.8075 1.7025 0.7962 0.8093 0.7942 1.8204 0.7549 1.6945 0.7930 0.7989 1.7446 0.7830 0.7839 3.6271 1.0314 1.0399 1.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6073 0.1583 0.6609 0.6693 0.2935 0.1454 0.7267 0.7948 0.1387 0.4555 0.7004 0.7942 0.7376 0.7811 0.7643 0.9354 0.9869 0.9115 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006948388 -705.339672397059 -1.21305 1.40525 0.19220 10.44797 -10.23099 0.21698 5.22986 -5.26017 -0.03031 0.29144 0.74079 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:1.7967,.093,.4337;-.4699,2.0722,.8853;-1.168,1.5766,1.3706;-2.2844,.2998,1.8774;-1.7636,-.4826,1.657;-.9001,2.4092,.0694;-3.0466,.2589,1.2952;.9791,.3477,-.0686;.3995,1.1168,.4037;-1.5436,2.4067,-1.598;-.97,2.8525,-2.2247;-1.4379,1.4661,-1.785;3.0643,-.841,1.0278;2.6673,-1.4256,1.68;3.202,-1.3968,.2536;.2119,-.8898,-.5291;-.7521,-.4445,-1.4206;1.1241,-1.7461,-1.0997;-.3899,-1.4957,.5799; 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 564.3703405380 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 2.026e-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 0.010 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7967,.093,.4337;-.4699,2.0722,.8853;-1.168,1.5766,1.3706;-2.2844,.2998,1.8774;-1.7636,-.4826,1.657;-.9001,2.4092,.0694;-3.0466,.2589,1.2952;.9791,.3477,-.0686;.3995,1.1168,.4037;-1.5436,2.4067,-1.598;-.97,2.8525,-2.2247;-1.4379,1.4661,-1.785;3.0643,-.841,1.0278;2.6673,-1.4256,1.68;3.202,-1.3968,.2536;.2119,-.8898,-.5291;-.7521,-.4445,-1.4206;1.1241,-1.7461,-1.0997;-.3899,-1.4957,.5799; -705.40069762 564.37034054 -1269.77103815 -2102.65659036 832.88555220 -1406.58336294 701.18266532 2.00601560 40.999995884125 40.999995884125 81.999991768250 -44.215117842151 -3.736838542426 -47.951956384577 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 -681.8043 -681.7777 -681.5394 -531.5504 -531.4612 -530.9704 -530.8933 -530.7905 -192.3788 -35.7556 -34.5233 -34.3863 -31.8722 -31.4350 -31.0531 -30.9284 -30.4647 -17.9199 -17.7111 -17.2241 -16.9087 -16.7938 -16.5502 -15.9679 -15.3752 -15.1245 -13.7966 -13.4435 -13.1319 -13.0276 -12.7916 -12.6525 -12.5086 -12.1825 -11.9451 -11.5875 -11.4956 -11.0996 -10.8075 -10.6579 -10.4242 2.5211 2.8433 3.5149 4.9251 5.3424 5.7263 5.9569 6.7204 7.4973 8.1224 8.4111 8.7256 9.5175 10.2864 11.2055 12.8627 13.9202 14.8674 20.8808 22.1268 22.4203 22.9670 23.2141 24.0040 24.8697 25.2182 25.5117 25.9840 26.1236 26.4802 27.2434 27.7980 28.4033 29.2841 29.8454 29.9052 30.3162 30.4030 30.7671 31.1594 31.7240 31.9063 32.6124 33.2051 33.7365 33.7799 34.1954 34.3816 34.5293 35.3483 35.5359 35.7990 36.5741 36.9054 37.3856 38.0204 39.5533 40.4499 40.9664 41.4514 44.8954 45.6810 45.9116 46.8047 47.1457 47.3055 47.4681 47.6406 47.7246 47.8096 47.9034 48.0209 48.2902 48.7140 48.7969 49.0250 49.1671 49.3780 49.6075 51.6677 52.1055 52.5195 53.1927 53.4226 55.4841 56.6141 59.2053 63.9612 65.4372 65.6443 67.0118 67.3434 68.4940 69.3394 69.9473 71.9455 72.4266 72.6777 73.5641 74.1519 79.2130 81.9807 88.5821 88.6809 89.4238 270.2748 687.3917 688.4980 689.9357 694.0176 697.9388 890.4473 891.4878 899.6002 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 0.501619 -0.892481 0.465350 -0.839917 0.458411 0.460887 0.432536 -0.811259 0.510564 -0.841475 0.432895 0.454083 -0.813069 0.445790 0.453878 0.727907 -0.381733 -0.369039 -0.394947 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 0.4984 8.8925 0.5346 8.8399 0.5416 0.5391 0.5675 8.8113 0.4894 8.8415 0.5671 0.5459 8.8131 0.5542 0.5461 4.2721 9.3817 9.3690 9.3949 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 0.5016 -0.8925 0.4654 -0.8399 0.4584 0.4609 0.4325 -0.8113 0.5106 -0.8415 0.4329 0.4541 -0.8131 0.4458 0.4539 0.7279 -0.3817 -0.3690 -0.3949 0.7667 1.6922 0.8072 1.7013 0.7966 0.8106 0.7941 1.8207 0.7556 1.6939 0.7939 0.7991 1.7442 0.7831 0.7837 3.6252 1.0316 1.0401 1.0178 0.7667 1.6922 0.8072 1.7013 0.7966 0.8106 0.7941 1.8207 0.7556 1.6939 0.7939 0.7991 1.7442 0.7831 0.7837 3.6252 1.0316 1.0401 1.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6070 0.1570 0.6615 0.6697 0.2949 0.1447 0.7266 0.7948 0.1397 0.4547 0.7019 0.7951 0.7348 0.7818 0.7653 0.9326 0.9881 0.9108 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006935259 -705.339855892666 -1.16693 1.40101 0.23408 10.39114 -10.19984 0.19130 5.39119 -5.36763 0.02355 0.30322 0.77073 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:1.779,.063,.4545;-.4583,2.0819,.8847;-1.1478,1.5896,1.3849;-2.2592,.3118,1.9085;-1.7631,-.4726,1.6332;-.9079,2.3954,.0696;-3.0551,.2961,1.3691;.9729,.3293,-.0608;.398,1.1134,.3988;-1.5802,2.362,-1.5998;-1.0143,2.8575,-2.2052;-1.4165,1.4294,-1.8059;3.0712,-.8315,1.0577;2.7307,-1.4335,1.7301;3.234,-1.4014,.2942;.2015,-.8799,-.5757;-.7131,-.4034,-1.5106;1.1213,-1.7464,-1.1172;-.4742,-1.4833,.4976; 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 563.0125429985 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 2.044e-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:1.779,.063,.4545;-.4583,2.0819,.8847;-1.1478,1.5896,1.3849;-2.2592,.3118,1.9085;-1.7631,-.4726,1.6332;-.9079,2.3954,.0696;-3.0551,.2961,1.3691;.9729,.3293,-.0608;.398,1.1134,.3988;-1.5802,2.362,-1.5998;-1.0143,2.8575,-2.2052;-1.4165,1.4294,-1.8059;3.0712,-.8315,1.0577;2.7307,-1.4335,1.7301;3.234,-1.4014,.2942;.2015,-.8799,-.5757;-.7131,-.4034,-1.5106;1.1213,-1.7464,-1.1172;-.4742,-1.4833,.4976; -705.40076093 563.01254300 -1268.41330393 -2100.00819814 831.59489421 -1406.52039519 701.11963426 2.00610613 41.000023025542 41.000023025542 82.000046051084 -44.207180345815 -3.736076744422 -47.943257090237 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 -681.8019 -681.7511 -681.5337 -531.6185 -531.4734 -530.8973 -530.8688 -530.8086 -192.4033 -35.7128 -34.4874 -34.3688 -31.8649 -31.4430 -30.9787 -30.8316 -30.4499 -17.9145 -17.7373 -17.1907 -16.8153 -16.7299 -16.5089 -15.9235 -15.3388 -15.0931 -13.7970 -13.4737 -13.0982 -12.9817 -12.7473 -12.6337 -12.5121 -12.1630 -11.9278 -11.5747 -11.4862 -11.1298 -10.7752 -10.5996 -10.4101 2.4806 2.8217 3.5307 4.8349 5.3097 5.8539 5.9618 6.7301 7.4962 8.1236 8.3642 8.7009 9.5174 10.2363 11.2556 12.7386 13.8729 14.7948 20.8773 22.1212 22.3289 23.0354 23.2602 24.0433 24.9035 25.2011 25.5146 25.9544 26.0825 26.4275 27.2642 27.7718 28.4493 29.3204 29.8295 29.9985 30.2882 30.3687 30.7569 31.1963 31.6910 31.9933 32.6270 33.0895 33.7113 33.8429 34.1606 34.4671 34.6121 35.3458 35.5354 35.8307 36.5974 36.9210 37.3828 37.7673 39.6353 40.4542 41.1119 41.5456 44.9149 45.6799 45.8216 46.8003 47.0769 47.3973 47.4762 47.6921 47.7550 47.8187 47.9215 48.0190 48.3097 48.6488 48.7535 48.9138 49.1337 49.4905 49.5772 51.8070 52.0723 52.5347 53.2055 53.5387 54.9897 56.3363 59.2408 63.7998 65.6283 65.8389 66.8416 67.1418 68.3768 69.2695 69.8659 71.7406 72.4343 72.7407 73.6011 74.1726 79.2087 81.8627 88.3586 88.6768 89.3065 270.1990 687.3638 688.5964 690.0793 694.0387 697.9230 890.2712 891.3269 899.3809 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 0.503892 -0.890415 0.465130 -0.841658 0.458155 0.458844 0.431952 -0.811141 0.509906 -0.844123 0.430378 0.456140 -0.811528 0.444516 0.452984 0.736349 -0.384537 -0.368076 -0.396770 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 0.4961 8.8904 0.5349 8.8417 0.5418 0.5412 0.5680 8.8111 0.4901 8.8441 0.5696 0.5439 8.8115 0.5555 0.5470 4.2637 9.3845 9.3681 9.3968 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 0.5039 -0.8904 0.4651 -0.8417 0.4582 0.4588 0.4320 -0.8111 0.5099 -0.8441 0.4304 0.4561 -0.8115 0.4445 0.4530 0.7363 -0.3845 -0.3681 -0.3968 0.7647 1.6953 0.8074 1.6986 0.7977 0.8130 0.7946 1.8204 0.7564 1.6909 0.7960 0.7995 1.7439 0.7837 0.7832 3.6119 1.0296 1.0409 1.0161 0.7647 1.6953 0.8074 1.6986 0.7977 0.8130 0.7946 1.8204 0.7564 1.6909 0.7960 0.7995 1.7439 0.7837 0.7832 3.6119 1.0296 1.0409 1.0161 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6050 0.1559 0.6621 0.6707 0.2970 0.1447 0.7243 0.7955 0.1414 0.4532 0.7051 0.7971 0.7265 0.7836 0.7676 0.9214 0.9913 0.9063 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006892310 -705.339851135362 -1.02444 1.35220 0.32776 10.28300 -10.12178 0.16122 5.87034 -5.72848 0.14186 0.39184 0.99599 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:1.7836,.0671,.4456;-.4593,2.0775,.8842;-1.1502,1.5864,1.3838;-2.261,.308,1.9027;-1.7625,-.4734,1.6278;-.9066,2.3956,.07;-3.0539,.2932,1.361;.9726,.3305,-.0629;.3976,1.1085,.4038;-1.566,2.3788,-1.5971;-1.0054,2.8493,-2.2185;-1.4324,1.4436,-1.7938;3.0698,-.8315,1.0572;2.7162,-1.4271,1.7245;3.2262,-1.3958,.2911;.2042,-.8837,-.5693;-.7219,-.4142,-1.4932;1.1215,-1.7466,-1.1194;-.4539,-1.4892,.5103; 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 563.4004831270 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 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7836,.0671,.4456;-.4593,2.0775,.8842;-1.1502,1.5864,1.3838;-2.261,.308,1.9027;-1.7625,-.4734,1.6278;-.9066,2.3956,.07;-3.0539,.2932,1.361;.9726,.3305,-.0629;.3976,1.1085,.4038;-1.566,2.3788,-1.5971;-1.0054,2.8493,-2.2185;-1.4324,1.4436,-1.7938;3.0698,-.8315,1.0572;2.7162,-1.4271,1.7245;3.2262,-1.3958,.2911;.2042,-.8837,-.5693;-.7219,-.4142,-1.4932;1.1215,-1.7466,-1.1194;-.4539,-1.4892,.5103; -705.40082321 563.40048313 -1268.80130633 -2100.75389535 831.95258901 -1406.56713159 701.16630839 2.00603924 41.000016091293 41.000016091293 82.000032182586 -44.213359787928 -3.736624206610 -47.949983994538 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 -681.7906 -681.7525 -681.5286 -531.5964 -531.4672 -530.9074 -530.8770 -530.8009 -192.3792 -35.7257 -34.4901 -34.3733 -31.8769 -31.4577 -31.0187 -30.8888 -30.4633 -17.9218 -17.7346 -17.2311 -16.8671 -16.7718 -16.5239 -15.9429 -15.3521 -15.0992 -13.7973 -13.4688 -13.1128 -12.9904 -12.7587 -12.6411 -12.5096 -12.1665 -11.9287 -11.5722 -11.4860 -11.1227 -10.7894 -10.6254 -10.4184 2.5023 2.8356 3.5425 4.8726 5.3308 5.8406 5.9719 6.7409 7.5079 8.1406 8.3840 8.7168 9.5423 10.2742 11.2612 12.7892 13.9125 14.8473 20.8784 22.1233 22.3791 23.0345 23.2586 24.0312 24.9025 25.2256 25.5077 25.9753 26.1153 26.4571 27.2533 27.7497 28.4566 29.3055 29.8432 29.9732 30.3219 30.3904 30.7753 31.2043 31.7271 31.9790 32.6120 33.1040 33.7156 33.8380 34.1684 34.4530 34.5676 35.3528 35.5226 35.8316 36.6009 36.9249 37.3963 37.8164 39.6376 40.4580 41.0949 41.5220 44.9348 45.7398 45.8737 46.8084 47.0881 47.3665 47.4589 47.6815 47.7241 47.8088 47.9106 48.0184 48.3016 48.6793 48.7924 48.9720 49.1572 49.4771 49.5975 51.7771 52.0947 52.5537 53.2177 53.5156 55.1011 56.4100 59.2913 63.8886 65.6508 65.8201 66.9200 67.2211 68.4609 69.3232 69.9472 71.8760 72.4719 72.8342 73.6419 74.1756 79.2629 81.9342 88.4688 88.7275 89.3516 270.2720 687.3949 688.5964 690.0631 694.0539 697.9389 890.3453 891.3899 899.4703 -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 0.503282 -0.891193 0.464941 -0.841645 0.458415 0.459988 0.431962 -0.810816 0.510278 -0.844036 0.431906 0.455576 -0.812138 0.445102 0.453242 0.732162 -0.383572 -0.367944 -0.395511 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 0.4967 8.8912 0.5351 8.8416 0.5416 0.5400 0.5680 8.8108 0.4897 8.8440 0.5681 0.5444 8.8121 0.5549 0.5468 4.2678 9.3836 9.3679 9.3955 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 0.5033 -0.8912 0.4649 -0.8416 0.4584 0.4600 0.4320 -0.8108 0.5103 -0.8440 0.4319 0.4556 -0.8121 0.4451 0.4532 0.7322 -0.3836 -0.3679 -0.3955 0.7654 1.6943 0.8075 1.6987 0.7974 0.8117 0.7945 1.8206 0.7560 1.6913 0.7947 0.7994 1.7438 0.7833 0.7832 3.6180 1.0301 1.0410 1.0173 0.7654 1.6943 0.8075 1.6987 0.7974 0.8117 0.7945 1.8206 0.7560 1.6913 0.7947 0.7994 1.7438 0.7833 0.7832 3.6180 1.0301 1.0410 1.0173 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6054 0.1564 0.6622 0.6700 0.2965 0.1446 0.7243 0.7955 0.1407 0.4534 0.7050 0.7959 0.7293 0.7829 0.7671 0.9253 0.9912 0.9080 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006900655 -705.340006537019 -1.07453 1.35909 0.28457 10.31869 -10.14815 0.17055 5.79563 -5.68270 0.11293 0.35045 0.89078 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:1.7813,.0629,.445;-.4573,2.075,.883;-1.1499,1.586,1.3821;-2.2542,.3061,1.9036;-1.7626,-.4743,1.6135;-.9025,2.3958,.0688;-3.0572,.2998,1.3758;.9707,.3268,-.0634;.3993,1.1078,.4016;-1.5669,2.3779,-1.594;-1.0133,2.8521,-2.2176;-1.4287,1.4436,-1.7923;3.0689,-.8284,1.0602;2.7214,-1.4207,1.7332;3.2298,-1.3957,.2983;.2019,-.8849,-.5729;-.7212,-.4134,-1.499;1.1195,-1.748,-1.1216;-.4603,-1.4912,.5035; 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 563.4953457115 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 0.008 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:1.7813,.0629,.445;-.4573,2.075,.883;-1.1499,1.586,1.3821;-2.2542,.3061,1.9036;-1.7626,-.4743,1.6135;-.9025,2.3958,.0688;-3.0572,.2998,1.3758;.9707,.3268,-.0634;.3993,1.1078,.4016;-1.5669,2.3779,-1.594;-1.0133,2.8521,-2.2176;-1.4287,1.4436,-1.7923;3.0689,-.8284,1.0602;2.7214,-1.4207,1.7332;3.2298,-1.3957,.2983;.2019,-.8849,-.5729;-.7212,-.4134,-1.499;1.1195,-1.748,-1.1216;-.4603,-1.4912,.5035; -705.40090334 563.49534571 -1268.89624905 -2100.95482158 832.05857253 -1406.57354281 701.17263947 2.00603028 41.000020600145 41.000020600145 82.000041200290 -44.214407166204 -3.736803432367 -47.951210598572 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 -681.7830 -681.7489 -681.5176 -531.5965 -531.4563 -530.9035 -530.8701 -530.7885 -192.3699 -35.7207 -34.4835 -34.3675 -31.8780 -31.4615 -31.0163 -30.8823 -30.4550 -17.9211 -17.7359 -17.2496 -16.8691 -16.7724 -16.5216 -15.9392 -15.3464 -15.0927 -13.7957 -13.4647 -13.1082 -12.9824 -12.7516 -12.6313 -12.5011 -12.1611 -11.9197 -11.5670 -11.4809 -11.1223 -10.7830 -10.6212 -10.4101 2.5066 2.8420 3.5480 4.8756 5.3371 5.8568 5.9908 6.7604 7.5142 8.1597 8.3921 8.7300 9.5699 10.2890 11.2813 12.7936 13.9305 14.8597 20.8821 22.1326 22.3907 23.0520 23.2588 24.0344 24.9038 25.2270 25.5144 25.9747 26.1054 26.4480 27.2489 27.7382 28.4594 29.3194 29.8485 29.9816 30.3324 30.4091 30.8042 31.2146 31.7362 31.9916 32.6254 33.0950 33.7178 33.8493 34.1639 34.4632 34.5732 35.3615 35.5282 35.8332 36.6040 36.9324 37.4080 37.7992 39.6450 40.4622 41.1183 41.5538 44.9487 45.7596 45.8967 46.8157 47.0842 47.3809 47.4561 47.6854 47.7244 47.8160 47.9108 48.0275 48.3068 48.6925 48.8145 48.9801 49.1697 49.4992 49.6139 51.8053 52.0990 52.5706 53.2411 53.5188 55.0848 56.3958 59.3210 63.9045 65.7023 65.8760 66.9354 67.2168 68.4776 69.3510 69.9675 71.9018 72.4841 72.8632 73.6896 74.2397 79.3452 81.9597 88.4854 88.7489 89.3645 270.2938 687.4074 688.6281 690.0982 694.0862 697.9510 890.3511 891.3943 899.4734 -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 0.503599 -0.891628 0.465049 -0.842375 0.458900 0.460039 0.431783 -0.810939 0.510371 -0.844388 0.431897 0.455740 -0.812303 0.445223 0.453365 0.732269 -0.383693 -0.367777 -0.395132 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 0.4964 8.8916 0.5350 8.8424 0.5411 0.5400 0.5682 8.8109 0.4896 8.8444 0.5681 0.5443 8.8123 0.5548 0.5466 4.2677 9.3837 9.3678 9.3951 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 0.5036 -0.8916 0.4650 -0.8424 0.4589 0.4600 0.4318 -0.8109 0.5104 -0.8444 0.4319 0.4557 -0.8123 0.4452 0.4534 0.7323 -0.3837 -0.3678 -0.3951 0.7651 1.6935 0.8075 1.6978 0.7973 0.8117 0.7947 1.8203 0.7560 1.6910 0.7947 0.7994 1.7435 0.7832 0.7829 3.6176 1.0300 1.0410 1.0180 0.7651 1.6935 0.8075 1.6978 0.7973 0.8117 0.7947 1.8203 0.7560 1.6910 0.7947 0.7994 1.7435 0.7832 0.7829 3.6176 1.0300 1.0410 1.0180 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6050 0.1565 0.6617 0.6697 0.2965 0.1450 0.7228 0.7956 0.1409 0.4532 0.7055 0.7959 0.7288 0.7828 0.7672 0.9247 0.9918 0.9075 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006899621 -705.340041515763 -1.05771 1.34392 0.28621 10.33679 -10.15544 0.18135 5.83287 -5.71196 0.12090 0.35975 0.91442 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:1.7761,.0521,.4421;-.451,2.0716,.8802;-1.1419,1.5835,1.3833;-2.2403,.3033,1.9044;-1.7613,-.4731,1.583;-.8985,2.3941,.0675;-3.0626,.3129,1.4068;.9657,.3177,-.0654;.4002,1.1023,.3995;-1.568,2.3752,-1.5867;-1.0334,2.8622,-2.2165;-1.4186,1.4435,-1.7926;3.0665,-.8194,1.0671;2.7341,-1.4024,1.7557;3.2387,-1.3965,.3163;.1958,-.8887,-.5822;-.7203,-.4109,-1.5127;1.1138,-1.7527,-1.1284;-.4764,-1.4976,.4864; 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 563.5868188215 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 2.019e-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:1.7761,.0521,.4421;-.451,2.0716,.8802;-1.1419,1.5835,1.3833;-2.2403,.3033,1.9044;-1.7613,-.4731,1.583;-.8985,2.3941,.0675;-3.0626,.3129,1.4068;.9657,.3177,-.0654;.4002,1.1023,.3995;-1.568,2.3752,-1.5867;-1.0334,2.8622,-2.2165;-1.4186,1.4435,-1.7926;3.0665,-.8194,1.0671;2.7341,-1.4024,1.7557;3.2387,-1.3965,.3163;.1958,-.8887,-.5822;-.7203,-.4109,-1.5127;1.1138,-1.7527,-1.1284;-.4764,-1.4976,.4864; -705.40101462 563.58681882 -1268.98783344 -2101.17248789 832.18465445 -1406.57796690 701.17695228 2.00602425 41.000024565118 41.000024565118 82.000049130235 -44.215399290824 -3.737071014273 -47.952470305096 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7656 -681.7450 -681.4895 -531.6109 -531.4362 -530.8946 -530.8454 -530.7640 -192.3515 -35.7053 -34.4660 -34.3513 -31.8779 -31.4657 -31.0031 -30.8623 -30.4305 -17.9129 -17.7332 -17.2863 -16.8700 -16.7724 -16.5101 -15.9272 -15.3290 -15.0747 -13.7920 -13.4586 -13.0961 -12.9620 -12.7326 -12.6059 -12.4771 -12.1466 -11.8975 -11.5561 -11.4702 -11.1230 -10.7666 -10.6075 -10.3914 2.5057 2.8519 3.5583 4.8677 5.3480 5.8888 6.0336 6.8046 7.5270 8.1999 8.4020 8.7559 9.6222 10.3187 11.3246 12.7970 13.9675 14.8796 20.8983 22.1506 22.4103 23.0985 23.2578 24.0370 24.9170 25.2218 25.5243 25.9659 26.0744 26.4181 27.2315 27.7065 28.4739 29.3467 29.8492 30.0016 30.3591 30.4570 30.8509 31.2439 31.7456 32.0151 32.6616 33.0803 33.7265 33.8695 34.1594 34.4818 34.5970 35.3820 35.5405 35.8381 36.6069 36.9459 37.4277 37.7579 39.6700 40.4666 41.1562 41.6004 44.9643 45.7969 45.9314 46.8308 47.0794 47.3965 47.4597 47.7054 47.7303 47.8255 47.9231 48.0544 48.3189 48.7215 48.8460 48.9894 49.2087 49.5511 49.6557 51.8652 52.1104 52.6022 53.2838 53.5264 55.0434 56.3561 59.3799 63.9150 65.8059 65.9932 66.9460 67.2226 68.5100 69.4005 70.0003 71.9161 72.5431 72.8990 73.8065 74.3350 79.4886 81.9999 88.5048 88.7852 89.3882 270.3214 687.4226 688.6987 690.1716 694.1594 697.9951 890.3506 891.4010 899.4695 -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 0.504371 -0.892313 0.465101 -0.844013 0.459721 0.460430 0.431577 -0.811262 0.510261 -0.845270 0.431903 0.456297 -0.812604 0.445487 0.453705 0.733044 -0.384185 -0.367396 -0.394854 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 0.4956 8.8923 0.5349 8.8440 0.5403 0.5396 0.5684 8.8113 0.4897 8.8453 0.5681 0.5437 8.8126 0.5545 0.5463 4.2670 9.3842 9.3674 9.3949 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 0.5044 -0.8923 0.4651 -0.8440 0.4597 0.4604 0.4316 -0.8113 0.5103 -0.8453 0.4319 0.4563 -0.8126 0.4455 0.4537 0.7330 -0.3842 -0.3674 -0.3949 0.7644 1.6927 0.8074 1.6957 0.7973 0.8114 0.7950 1.8196 0.7561 1.6901 0.7947 0.7992 1.7429 0.7830 0.7822 3.6160 1.0294 1.0412 1.0187 0.7644 1.6927 0.8074 1.6957 0.7973 0.8114 0.7950 1.8196 0.7561 1.6901 0.7947 0.7992 1.7429 0.7830 0.7822 3.6160 1.0294 1.0412 1.0187 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6038 0.1568 0.6611 0.6688 0.2973 0.1456 0.7200 0.7958 0.1415 0.4525 0.7068 0.7959 0.7274 0.7826 0.7673 0.9230 0.9932 0.9059 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006895683 -705.340071690741 -1.00967 1.30397 0.29430 10.37967 -10.17741 0.20226 5.93215 -5.78601 0.14614 0.38585 0.98074 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:1.7755,.0498,.4398;-.4494,2.07,.8803;-1.1415,1.5813,1.381;-2.2387,.3014,1.903;-1.7618,-.4743,1.581;-.8946,2.3948,.0672;-3.0604,.3123,1.4085;.965,.3154,-.0679;.4005,1.1021,.3959;-1.5677,2.3775,-1.5841;-1.0379,2.8683,-2.2151;-1.416,1.4468,-1.7925;3.0652,-.8164,1.067;2.7343,-1.3938,1.7605;3.2403,-1.3986,.3207;.1943,-.891,-.583;-.7223,-.4133,-1.5129;1.1115,-1.7565,-1.1284;-.4775,-1.4985,.4866; 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 563.6201945390 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 2.019e-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 0.008 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:1.7755,.0498,.4398;-.4494,2.07,.8803;-1.1415,1.5813,1.381;-2.2387,.3014,1.903;-1.7618,-.4743,1.581;-.8946,2.3948,.0672;-3.0604,.3123,1.4085;.965,.3154,-.0679;.4005,1.1021,.3959;-1.5677,2.3775,-1.5841;-1.0379,2.8683,-2.2151;-1.416,1.4468,-1.7925;3.0652,-.8164,1.067;2.7343,-1.3938,1.7605;3.2403,-1.3986,.3207;.1943,-.891,-.583;-.7223,-.4133,-1.5129;1.1115,-1.7565,-1.1284;-.4775,-1.4985,.4866; -705.40099214 563.62019454 -1269.02118668 -2101.24681318 832.22562650 -1406.58515291 701.18416077 2.00601387 41.000023636620 41.000023636620 82.000047273240 -44.216428570550 -3.737178537259 -47.953607107809 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 -681.7580 -681.7338 -681.4846 -531.6111 -531.4220 -530.9001 -530.8442 -530.7645 -192.3432 -35.6979 -34.4591 -34.3434 -31.8736 -31.4648 -31.0072 -30.8766 -30.4325 -17.9033 -17.7257 -17.2958 -16.8776 -16.7831 -16.5171 -15.9233 -15.3218 -15.0685 -13.7931 -13.4578 -13.0905 -12.9579 -12.7272 -12.6055 -12.4720 -12.1403 -11.8938 -11.5500 -11.4645 -11.1189 -10.7649 -10.6122 -10.3929 2.5069 2.8554 3.5659 4.8660 5.3556 5.8873 6.0509 6.8184 7.5308 8.2064 8.4060 8.7630 9.6343 10.3269 11.3337 12.8023 13.9769 14.8860 20.9016 22.1542 22.4144 23.1046 23.2577 24.0413 24.9192 25.2181 25.5351 25.9605 26.0864 26.4119 27.2354 27.7021 28.4712 29.3592 29.8530 30.0005 30.3674 30.4664 30.8659 31.2439 31.7484 32.0219 32.6708 33.0824 33.7320 33.8725 34.1657 34.4835 34.6024 35.3905 35.5582 35.8360 36.6066 36.9527 37.4280 37.7580 39.6673 40.4684 41.1642 41.6220 44.9749 45.8027 45.9390 46.8349 47.0846 47.3962 47.4600 47.7027 47.7270 47.8225 47.9185 48.0516 48.3162 48.7252 48.8526 48.9980 49.2079 49.5542 49.6562 51.8652 52.1099 52.6052 53.2917 53.5247 55.0518 56.3662 59.3927 63.9187 65.8187 66.0328 66.9555 67.2428 68.5215 69.4241 70.0076 71.9191 72.6025 72.9005 73.8349 74.3835 79.5122 82.0102 88.5142 88.7883 89.4028 270.3310 687.4262 688.7074 690.1817 694.1807 698.0124 890.3620 891.4054 899.4782 -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 0.504516 -0.892401 0.465219 -0.844598 0.459998 0.460480 0.431827 -0.811479 0.510112 -0.845175 0.431971 0.456295 -0.812571 0.445587 0.453816 0.732978 -0.384231 -0.367522 -0.394821 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 0.4955 8.8924 0.5348 8.8446 0.5400 0.5395 0.5682 8.8115 0.4899 8.8452 0.5680 0.5437 8.8126 0.5544 0.5462 4.2670 9.3842 9.3675 9.3948 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 0.5045 -0.8924 0.4652 -0.8446 0.4600 0.4605 0.4318 -0.8115 0.5101 -0.8452 0.4320 0.4563 -0.8126 0.4456 0.4538 0.7330 -0.3842 -0.3675 -0.3948 0.7642 1.6926 0.8074 1.6952 0.7971 0.8114 0.7948 1.8193 0.7562 1.6903 0.7947 0.7991 1.7430 0.7829 0.7821 3.6161 1.0293 1.0410 1.0188 0.7642 1.6926 0.8074 1.6952 0.7971 0.8114 0.7948 1.8193 0.7562 1.6903 0.7947 0.7991 1.7430 0.7829 0.7821 3.6161 1.0293 1.0410 1.0188 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6033 0.1571 0.6609 0.6686 0.2976 0.1457 0.7196 0.7956 0.1417 0.4523 0.7071 0.7958 0.7275 0.7825 0.7674 0.9232 0.9932 0.9057 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006895165 -705.340079306969 -0.99481 1.29258 0.29776 10.40328 -10.19164 0.21164 5.93566 -5.78824 0.14742 0.39394 1.00131 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:1.7753,.046,.4355;-.4458,2.0693,.8795;-1.1371,1.5792,1.3803;-2.2319,.2981,1.9027;-1.7651,-.4797,1.5693;-.8925,2.3939,.0668;-3.0631,.3167,1.4231;.9641,.3115,-.072;.3989,1.0982,.3933;-1.5674,2.3814,-1.5821;-1.043,2.8766,-2.2144;-1.4145,1.4521,-1.7942;3.0634,-.8106,1.069;2.7366,-1.3803,1.7707;3.242,-1.4018,.3301;.193,-.8946,-.5866;-.724,-.4164,-1.5162;1.1092,-1.7619,-1.1309;-.4792,-1.5004,.4842; 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 563.5107775460 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 2.017e-02 Time for diagonalization 0.010 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 0.019 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:1.7753,.046,.4355;-.4458,2.0693,.8795;-1.1371,1.5792,1.3803;-2.2319,.2981,1.9027;-1.7651,-.4797,1.5693;-.8925,2.3939,.0668;-3.0631,.3167,1.4231;.9641,.3115,-.072;.3989,1.0982,.3933;-1.5674,2.3814,-1.5821;-1.043,2.8766,-2.2144;-1.4145,1.4521,-1.7942;3.0634,-.8106,1.069;2.7366,-1.3803,1.7707;3.242,-1.4018,.3301;.193,-.8946,-.5866;-.724,-.4164,-1.5162;1.1092,-1.7619,-1.1309;-.4792,-1.5004,.4842; -705.40095646 563.51077755 -1268.91173400 -2101.05119142 832.13945741 -1406.57934226 701.17838580 2.00602211 41.000021259396 41.000021259396 82.000042518793 -44.215812261964 -3.737141861726 -47.952954123690 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 -681.7454 -681.7230 -681.4734 -531.6185 -531.4072 -530.9036 -530.8345 -530.7608 -192.3313 -35.6842 -34.4461 -34.3313 -31.8663 -31.4608 -31.0022 -30.8664 -30.4241 -17.8858 -17.7116 -17.3017 -16.8772 -16.7773 -16.5116 -15.9109 -15.3091 -15.0560 -13.7920 -13.4582 -13.0816 -12.9465 -12.7173 -12.5952 -12.4607 -12.1289 -11.8852 -11.5408 -11.4562 -11.1122 -10.7596 -10.6094 -10.3880 2.5039 2.8549 3.5614 4.8584 5.3545 5.8900 6.0615 6.8362 7.5370 8.2186 8.4087 8.7674 9.6498 10.3427 11.3386 12.8042 13.9978 14.8921 20.9115 22.1621 22.4144 23.1245 23.2602 24.0459 24.9255 25.2171 25.5392 25.9557 26.0702 26.4065 27.2351 27.6856 28.4874 29.3682 29.8495 29.9997 30.3768 30.4840 30.8812 31.2402 31.7534 32.0297 32.6803 33.0856 33.7369 33.8843 34.1759 34.4764 34.6113 35.4021 35.5668 35.8393 36.6079 36.9629 37.4285 37.7515 39.6792 40.4619 41.1672 41.6333 44.9867 45.8033 45.9365 46.8428 47.0932 47.3967 47.4688 47.7045 47.7288 47.8295 47.9240 48.0561 48.3164 48.7326 48.8631 49.0110 49.2130 49.5616 49.6664 51.8642 52.1114 52.6097 53.2965 53.5319 55.0545 56.3723 59.4078 63.9145 65.8161 66.0635 66.9551 67.2645 68.5391 69.4474 70.0226 71.9074 72.5933 72.8907 73.8790 74.4165 79.5197 82.0207 88.5201 88.7885 89.4168 270.3332 687.4264 688.7187 690.1865 694.2099 698.0495 890.3660 891.4137 899.4876 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 0.504830 -0.892169 0.465242 -0.845090 0.460308 0.460494 0.431579 -0.811820 0.509858 -0.845039 0.432143 0.456316 -0.812465 0.445718 0.453917 0.733396 -0.384479 -0.367569 -0.395171 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 0.4952 8.8922 0.5348 8.8451 0.5397 0.5395 0.5684 8.8118 0.4901 8.8450 0.5679 0.5437 8.8125 0.5543 0.5461 4.2666 9.3845 9.3676 9.3952 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 0.5048 -0.8922 0.4652 -0.8451 0.4603 0.4605 0.4316 -0.8118 0.5099 -0.8450 0.4321 0.4563 -0.8125 0.4457 0.4539 0.7334 -0.3845 -0.3676 -0.3952 0.7638 1.6931 0.8073 1.6944 0.7970 0.8113 0.7950 1.8189 0.7563 1.6904 0.7946 0.7989 1.7431 0.7827 0.7819 3.6155 1.0289 1.0410 1.0184 0.7638 1.6931 0.8073 1.6944 0.7970 0.8113 0.7950 1.8189 0.7563 1.6904 0.7946 0.7989 1.7431 0.7827 0.7819 3.6155 1.0289 1.0410 1.0184 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6025 0.1575 0.6609 0.6684 0.2982 0.1457 0.7187 0.7957 0.1418 0.4518 0.7077 0.7956 0.7279 0.7823 0.7675 0.9234 0.9935 0.9045 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006890072 -705.340082601539 -0.98949 1.28086 0.29137 10.43474 -10.21339 0.22136 5.96607 -5.80742 0.15865 0.39883 1.01374 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:1.7767,.0455,.4329;-.4448,2.0674,.8788;-1.1345,1.576,1.3808;-2.2331,.2974,1.9038;-1.7649,-.4788,1.5691;-.8943,2.393,.068;-3.0647,.3144,1.4261;.9654,.311,-.075;.3997,1.097,.3912;-1.567,2.3838,-1.5827;-1.0411,2.88,-2.2128;-1.4154,1.4549,-1.7973;3.0636,-.8087,1.0687;2.7366,-1.3735,1.7744;3.2379,-1.4044,.3329;.1931,-.8955,-.5875;-.7247,-.4176,-1.5164;1.1083,-1.7639,-1.1318;-.4784,-1.5007,.4847; 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 563.4083936580 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 2.019e-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:1.7767,.0455,.4329;-.4448,2.0674,.8788;-1.1345,1.576,1.3808;-2.2331,.2974,1.9038;-1.7649,-.4788,1.5691;-.8943,2.393,.068;-3.0647,.3144,1.4261;.9654,.311,-.075;.3997,1.097,.3912;-1.567,2.3838,-1.5827;-1.0411,2.88,-2.2128;-1.4154,1.4549,-1.7973;3.0636,-.8087,1.0687;2.7366,-1.3735,1.7744;3.2379,-1.4044,.3329;.1931,-.8955,-.5875;-.7247,-.4176,-1.5164;1.1083,-1.7639,-1.1318;-.4784,-1.5007,.4847; -705.40090235 563.40839366 -1268.80929601 -2100.84530103 832.03600503 -1406.57908458 701.17818223 2.00602232 41.000020151862 41.000020151862 82.000040303724 -44.215802829710 -3.737102353660 -47.952905183370 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 -681.7426 -681.7224 -681.4729 -531.6217 -531.4079 -530.9050 -530.8303 -530.7656 -192.3311 -35.6807 -34.4429 -34.3288 -31.8692 -31.4637 -31.0036 -30.8698 -30.4271 -17.8844 -17.7080 -17.3053 -16.8798 -16.7816 -16.5115 -15.9099 -15.3061 -15.0536 -13.7945 -13.4608 -13.0807 -12.9453 -12.7168 -12.5947 -12.4608 -12.1269 -11.8845 -11.5412 -11.4573 -11.1136 -10.7611 -10.6099 -10.3911 2.5025 2.8549 3.5613 4.8580 5.3540 5.8834 6.0622 6.8357 7.5397 8.2196 8.4041 8.7615 9.6509 10.3380 11.3366 12.8009 13.9987 14.8906 20.9143 22.1618 22.4137 23.1278 23.2594 24.0407 24.9284 25.2194 25.5405 25.9564 26.0747 26.4106 27.2349 27.6797 28.4910 29.3678 29.8444 29.9955 30.3760 30.4874 30.8785 31.2450 31.7520 32.0251 32.6767 33.0861 33.7374 33.8817 34.1756 34.4734 34.6088 35.4038 35.5663 35.8391 36.6072 36.9604 37.4274 37.7543 39.6716 40.4597 41.1596 41.6279 44.9760 45.7987 45.9355 46.8401 47.0919 47.3966 47.4659 47.7043 47.7290 47.8273 47.9273 48.0547 48.3161 48.7319 48.8528 49.0063 49.2099 49.5571 49.6706 51.8627 52.1108 52.6035 53.3007 53.5286 55.0589 56.3682 59.4060 63.9154 65.7953 66.0733 66.9472 67.2714 68.5354 69.4455 70.0152 71.9104 72.6131 72.8853 73.8771 74.3992 79.5113 82.0222 88.5132 88.7805 89.4172 270.3220 687.4276 688.7197 690.1813 694.2102 698.0517 890.3594 891.4146 899.4819 -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 0.504777 -0.892137 0.465225 -0.845171 0.460219 0.460584 0.431663 -0.811858 0.509877 -0.844846 0.432175 0.456240 -0.812385 0.445685 0.454018 0.733582 -0.384510 -0.367562 -0.395577 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 0.4952 8.8921 0.5348 8.8452 0.5398 0.5394 0.5683 8.8119 0.4901 8.8448 0.5678 0.5438 8.8124 0.5543 0.5460 4.2664 9.3845 9.3676 9.3956 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 0.5048 -0.8921 0.4652 -0.8452 0.4602 0.4606 0.4317 -0.8119 0.5099 -0.8448 0.4322 0.4562 -0.8124 0.4457 0.4540 0.7336 -0.3845 -0.3676 -0.3956 0.7639 1.6932 0.8073 1.6943 0.7971 0.8112 0.7949 1.8189 0.7562 1.6905 0.7946 0.7989 1.7433 0.7828 0.7818 3.6153 1.0287 1.0410 1.0179 0.7639 1.6932 0.8073 1.6943 0.7971 0.8112 0.7949 1.8189 0.7562 1.6905 0.7946 0.7989 1.7433 0.7828 0.7818 3.6153 1.0287 1.0410 1.0179 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6022 0.1578 0.6609 0.6685 0.2981 0.1457 0.7187 0.7957 0.1415 0.4519 0.7078 0.7956 0.7284 0.7824 0.7673 0.9238 0.9935 0.9039 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006887541 -705.340085004574 -0.99059 1.27976 0.28917 10.44370 -10.21872 0.22498 5.97446 -5.80938 0.16508 0.40185 1.02143 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:1.7767,.0455,.4329;-.4448,2.0674,.8788;-1.1345,1.576,1.3808;-2.2331,.2974,1.9038;-1.7649,-.4788,1.5691;-.8943,2.393,.068;-3.0647,.3144,1.4261;.9654,.311,-.075;.3997,1.097,.3912;-1.567,2.3838,-1.5827;-1.0411,2.88,-2.2128;-1.4154,1.4549,-1.7973;3.0636,-.8087,1.0687;2.7366,-1.3735,1.7744;3.2379,-1.4044,.3329;.1931,-.8955,-.5875;-.7247,-.4176,-1.5164;1.1083,-1.7639,-1.1318;-.4784,-1.5007,.4847; 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 563.4083936580 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 2.019e-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 0.011 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:1.7767,.0455,.4329;-.4448,2.0674,.8788;-1.1345,1.576,1.3808;-2.2331,.2974,1.9038;-1.7649,-.4788,1.5691;-.8943,2.393,.068;-3.0647,.3144,1.4261;.9654,.311,-.075;.3997,1.097,.3912;-1.567,2.3838,-1.5827;-1.0411,2.88,-2.2128;-1.4154,1.4549,-1.7973;3.0636,-.8087,1.0687;2.7366,-1.3735,1.7744;3.2379,-1.4044,.3329;.1931,-.8955,-.5875;-.7247,-.4176,-1.5164;1.1083,-1.7639,-1.1318;-.4784,-1.5007,.4847; -705.40090229 563.40839366 -1268.80929595 -2100.84531586 832.03601991 -1406.57905769 701.17815540 2.00602236 41.000020152224 41.000020152224 82.000040304449 -44.215802953688 -3.737102709932 -47.952905663620 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 -681.7406 -681.7221 -681.4730 -531.6226 -531.4046 -530.9055 -530.8337 -530.7660 -192.3312 -35.6803 -34.4423 -34.3289 -31.8689 -31.4637 -31.0036 -30.8706 -30.4272 -17.8837 -17.7074 -17.3056 -16.8800 -16.7820 -16.5118 -15.9097 -15.3058 -15.0533 -13.7946 -13.4611 -13.0804 -12.9452 -12.7165 -12.5952 -12.4607 -12.1264 -11.8844 -11.5409 -11.4572 -11.1132 -10.7610 -10.6104 -10.3915 2.5023 2.8548 3.5611 4.8579 5.3540 5.8835 6.0619 6.8358 7.5398 8.2197 8.4041 8.7615 9.6511 10.3383 11.3369 12.8011 13.9988 14.8907 20.9144 22.1619 22.4136 23.1277 23.2594 24.0407 24.9283 25.2194 25.5405 25.9563 26.0743 26.4106 27.2346 27.6795 28.4910 29.3680 29.8443 29.9957 30.3761 30.4873 30.8780 31.2447 31.7520 32.0249 32.6768 33.0862 33.7375 33.8820 34.1756 34.4735 34.6091 35.4040 35.5662 35.8392 36.6074 36.9605 37.4276 37.7544 39.6720 40.4599 41.1596 41.6283 44.9762 45.7989 45.9357 46.8399 47.0920 47.3963 47.4657 47.7042 47.7290 47.8269 47.9270 48.0544 48.3158 48.7321 48.8528 49.0064 49.2098 49.5570 49.6703 51.8625 52.1110 52.6039 53.3007 53.5283 55.0590 56.3685 59.4065 63.9152 65.7953 66.0727 66.9475 67.2714 68.5355 69.4455 70.0152 71.9102 72.6126 72.8852 73.8773 74.3992 79.5119 82.0227 88.5133 88.7807 89.4174 270.3219 687.4270 688.7187 690.1795 694.2104 698.0534 890.3602 891.4151 899.4826 -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 0.504763 -0.892145 0.465228 -0.845215 0.460234 0.460589 0.431686 -0.811806 0.509869 -0.844853 0.432179 0.456241 -0.812399 0.445691 0.454023 0.733549 -0.384491 -0.367565 -0.395577 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 0.4952 8.8921 0.5348 8.8452 0.5398 0.5394 0.5683 8.8118 0.4901 8.8449 0.5678 0.5438 8.8124 0.5543 0.5460 4.2665 9.3845 9.3676 9.3956 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 0.5048 -0.8921 0.4652 -0.8452 0.4602 0.4606 0.4317 -0.8118 0.5099 -0.8449 0.4322 0.4562 -0.8124 0.4457 0.4540 0.7335 -0.3845 -0.3676 -0.3956 0.7639 1.6932 0.8073 1.6943 0.7971 0.8112 0.7949 1.8190 0.7563 1.6905 0.7946 0.7989 1.7433 0.7828 0.7818 3.6153 1.0288 1.0410 1.0179 0.7639 1.6932 0.8073 1.6943 0.7971 0.8112 0.7949 1.8190 0.7563 1.6905 0.7946 0.7989 1.7433 0.7828 0.7818 3.6153 1.0288 1.0410 1.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6022 0.1578 0.6609 0.6685 0.2981 0.1457 0.7187 0.7957 0.1415 0.4519 0.7079 0.7956 0.7284 0.7824 0.7673 0.9238 0.9935 0.9039 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006887541 -705.340084944745 -0.99059 1.27978 0.28919 10.44370 -10.21870 0.22500 5.97446 -5.80954 0.16492 0.40181 1.02133