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:-1.0631,.9645,-.9032;1.2777,1.7533,.9059;1.7852,2.5499,.7351;-1.6523,1.0164,2.0423;-.8348,1.5248,2.0789;1.9304,1.0319,1.0877;-1.3532,.1093,1.9128;-.1115,.5933,-.9698;.4588,1.1173,-.3316;-2.4415,1.4808,-.5113;-3.1124,.8583,-.8032;-2.3734,1.388,.466;2.8675,-.3783,1.1089;2.4554,-.9894,1.7267;2.6888,-.7721,.2449;-.0422,-.9354,-.7361;1.2022,-1.3401,-1.1829;-.1521,-1.1754,.6405;-1.0871,-1.4801,-1.4217; 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 572.9590339992 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 2.062e-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 0.010 sec Total time needed 0.021 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:-1.0631,.9645,-.9032;1.2777,1.7533,.9059;1.7852,2.5499,.7351;-1.6523,1.0164,2.0423;-.8348,1.5248,2.0789;1.9304,1.0319,1.0877;-1.3532,.1093,1.9128;-.1115,.5933,-.9698;.4588,1.1173,-.3316;-2.4415,1.4808,-.5113;-3.1124,.8583,-.8032;-2.3734,1.388,.466;2.8675,-.3783,1.1089;2.4554,-.9894,1.7267;2.6888,-.7721,.2449;-.0422,-.9354,-.7361;1.2022,-1.3401,-1.1829;-.1521,-1.1754,.6405;-1.0871,-1.4801,-1.4217; -705.40381131 572.95903400 -1278.36284531 -2119.64253234 841.27968702 -1406.56589543 701.16208412 2.00604957 40.999970071050 40.999970071050 81.999940142100 -44.212375471089 -3.736636594769 -47.949012065858 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 -681.7907 -681.6747 -681.4518 -531.7205 -531.3984 -531.2839 -531.1295 -530.9416 -192.3623 -35.7148 -34.4279 -34.3849 -32.0517 -31.4816 -31.1562 -31.0088 -30.7447 -17.9258 -17.7689 -17.2541 -17.0193 -16.9324 -16.6716 -16.0067 -15.3383 -15.0624 -14.1883 -13.5913 -13.1733 -12.9207 -12.7643 -12.6844 -12.5717 -12.0696 -11.9362 -11.6024 -11.4976 -11.2320 -10.9718 -10.9127 -10.5993 2.1668 3.1750 3.6009 4.2131 5.2929 5.7254 6.3149 7.2284 7.4352 7.9751 8.1442 8.5727 8.8983 10.0191 10.8145 13.0165 14.1743 15.0375 21.4528 22.0485 22.3420 23.2204 23.5362 23.8969 24.2428 24.6503 24.9715 26.0312 26.4687 27.0059 27.3295 27.5863 28.3074 29.4049 29.8709 30.2808 30.2936 30.4204 30.9962 31.5844 32.1648 32.1988 32.5323 33.2165 33.2511 33.6881 33.9731 34.4455 34.8563 35.2318 35.7217 36.1997 36.3447 36.8585 37.2701 37.5427 39.3188 40.0640 40.2920 41.3227 45.0935 45.3860 45.7196 46.4679 46.9670 47.2818 47.4326 47.5557 47.6585 47.7531 47.8557 48.1366 48.2891 48.3402 48.5844 48.8746 48.9092 49.0934 49.7911 51.1174 51.6969 52.4556 52.7875 53.7144 55.2050 57.2780 58.6095 64.6057 64.8264 66.9783 67.3722 67.5620 68.5684 69.1375 69.6624 71.9177 72.1827 72.8405 73.7833 73.9884 77.9403 81.3298 88.4337 88.8992 89.8508 269.8690 686.7269 688.5116 691.7841 693.4630 697.3328 890.5695 891.8560 900.1400 -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 0.509830 -0.879306 0.440404 -0.844133 0.438319 0.469749 0.449553 -0.802904 0.495576 -0.856173 0.445104 0.462096 -0.834815 0.443375 0.463714 0.735060 -0.376422 -0.407901 -0.351128 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 0.4902 8.8793 0.5596 8.8441 0.5617 0.5303 0.5504 8.8029 0.5044 8.8562 0.5549 0.5379 8.8348 0.5566 0.5363 4.2649 9.3764 9.4079 9.3511 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 0.5098 -0.8793 0.4404 -0.8441 0.4383 0.4697 0.4496 -0.8029 0.4956 -0.8562 0.4451 0.4621 -0.8348 0.4434 0.4637 0.7351 -0.3764 -0.4079 -0.3511 0.7646 1.6841 0.7890 1.7002 0.8043 0.8031 0.7989 1.8380 0.7793 1.7112 0.7857 0.8085 1.7235 0.7876 0.7885 3.6141 1.0379 0.9978 1.0652 0.7646 1.6841 0.7890 1.7002 0.8043 0.8031 0.7989 1.8380 0.7793 1.7112 0.7857 0.8085 1.7235 0.7876 0.7885 3.6141 1.0379 0.9978 1.0652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5367 0.2228 0.7864 0.6350 0.1921 0.7690 0.7498 0.1473 0.1659 0.5822 0.6637 0.7818 0.6601 0.7831 0.7323 0.9470 0.9014 1.0255 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 -0.007345221 -705.342787478030 0.66864 -0.21463 0.45401 12.02900 -10.89224 1.13676 8.16167 -7.19974 0.96193 1.55681 3.95710 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:-1.0628,.9636,-.9027;1.2778,1.7534,.9075;1.7845,2.5502,.736;-1.6535,1.0178,2.0436;-.8357,1.5251,2.0793;1.9316,1.0321,1.086;-1.3554,.1107,1.9129;-.1111,.5929,-.9687;.4589,1.1172,-.3305;-2.441,1.4812,-.5117;-3.1126,.8596,-.8049;-2.3728,1.3861,.4655;2.8678,-.3787,1.107;2.4575,-.9893,1.7253;2.6862,-.7721,.244;-.0416,-.9359,-.7355;1.2026,-1.3404,-1.1826;-.1513,-1.1765,.641;-1.0865,-1.4802,-1.4215; 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 572.9255840618 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 2.062e-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:-1.0628,.9636,-.9027;1.2778,1.7534,.9075;1.7845,2.5502,.736;-1.6535,1.0178,2.0436;-.8357,1.5251,2.0793;1.9316,1.0321,1.086;-1.3554,.1107,1.9129;-.1111,.5929,-.9687;.4589,1.1172,-.3305;-2.441,1.4812,-.5117;-3.1126,.8596,-.8049;-2.3728,1.3861,.4655;2.8678,-.3787,1.107;2.4575,-.9893,1.7253;2.6862,-.7721,.244;-.0416,-.9359,-.7355;1.2026,-1.3404,-1.1826;-.1513,-1.1765,.641;-1.0865,-1.4802,-1.4215; -705.40379820 572.92558406 -1278.32938226 -2119.56740147 841.23801921 -1406.56848511 701.16468691 2.00604581 40.999972348098 40.999972348098 81.999944696195 -44.212705555476 -3.736650694618 -47.949356250094 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 -681.7916 -681.6786 -681.4538 -531.7248 -531.3991 -531.2777 -531.1342 -530.9432 -192.3646 -35.7169 -34.4306 -34.3864 -32.0558 -31.4853 -31.1598 -31.0132 -30.7491 -17.9302 -17.7725 -17.2544 -17.0191 -16.9364 -16.6763 -16.0090 -15.3408 -15.0644 -14.1887 -13.5930 -13.1753 -12.9229 -12.7672 -12.6859 -12.5749 -12.0733 -11.9387 -11.6051 -11.4997 -11.2323 -10.9726 -10.9147 -10.6048 2.1674 3.1743 3.6045 4.2112 5.2993 5.7238 6.3159 7.2275 7.4340 7.9749 8.1435 8.5739 8.8931 10.0176 10.8139 13.0153 14.1741 15.0363 21.4512 22.0516 22.3410 23.2215 23.5360 23.8980 24.2461 24.6521 24.9688 26.0369 26.4748 27.0095 27.3266 27.5868 28.3049 29.4015 29.8712 30.2828 30.2910 30.4179 31.0010 31.5835 32.1581 32.1979 32.5287 33.2137 33.2504 33.6860 33.9741 34.4467 34.8531 35.2303 35.7205 36.2058 36.3420 36.8547 37.2683 37.5408 39.3174 40.0648 40.2924 41.3251 45.0919 45.3862 45.7165 46.4668 46.9657 47.2803 47.4325 47.5548 47.6543 47.7513 47.8532 48.1333 48.2856 48.3386 48.5865 48.8732 48.9077 49.0886 49.7891 51.1174 51.6957 52.4568 52.7864 53.7111 55.2039 57.2751 58.6085 64.6129 64.8526 66.9769 67.3747 67.5607 68.5794 69.1320 69.6604 71.9344 72.1919 72.8437 73.7805 73.9839 77.9353 81.3278 88.4288 88.9013 89.8480 269.8660 686.7335 688.5144 691.7951 693.4715 697.3311 890.5671 891.8537 900.1380 -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 0.509823 -0.879258 0.440381 -0.843931 0.438415 0.469718 0.449466 -0.802863 0.495458 -0.856128 0.445095 0.461972 -0.834923 0.443371 0.463746 0.735081 -0.376324 -0.407950 -0.351149 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 0.4902 8.8793 0.5596 8.8439 0.5616 0.5303 0.5505 8.8029 0.5045 8.8561 0.5549 0.5380 8.8349 0.5566 0.5363 4.2649 9.3763 9.4079 9.3511 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 0.5098 -0.8793 0.4404 -0.8439 0.4384 0.4697 0.4495 -0.8029 0.4955 -0.8561 0.4451 0.4620 -0.8349 0.4434 0.4637 0.7351 -0.3763 -0.4079 -0.3511 0.7646 1.6841 0.7890 1.7005 0.8042 0.8031 0.7989 1.8380 0.7795 1.7112 0.7857 0.8087 1.7234 0.7876 0.7886 3.6141 1.0381 0.9977 1.0652 0.7646 1.6841 0.7890 1.7005 0.8042 0.8031 0.7989 1.8380 0.7795 1.7112 0.7857 0.8087 1.7234 0.7876 0.7886 3.6141 1.0381 0.9977 1.0652 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5366 0.2230 0.7865 0.6349 0.1922 0.7689 0.7500 0.1475 0.1660 0.5822 0.6638 0.7818 0.6600 0.7831 0.7320 0.9468 0.9015 1.0254 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 -0.007344634 -705.342784084097 0.66270 -0.21154 0.45116 12.03218 -10.89591 1.13628 8.15545 -7.19794 0.95751 1.55290 3.94715 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:-1.0621,.9633,-.9031;1.2778,1.7536,.9081;1.7852,2.55,.7368;-1.6548,1.0176,2.0425;-.8373,1.5252,2.0802;1.9311,1.032,1.0876;-1.356,.1105,1.9141;-.1104,.5925,-.9681;.4591,1.1171,-.3299;-2.4405,1.4811,-.5126;-3.1128,.86,-.8054;-2.3733,1.3877,.4649;2.8681,-.3783,1.1043;2.46,-.9888,1.724;2.6846,-.7725,.2421;-.0413,-.9362,-.7348;1.2028,-1.3412,-1.1816;-.1514,-1.1765,.6418;-1.0863,-1.4803,-1.421; 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 572.9526956882 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 2.061e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.015 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:-1.0621,.9633,-.9031;1.2778,1.7536,.9081;1.7852,2.55,.7368;-1.6548,1.0176,2.0425;-.8373,1.5252,2.0802;1.9311,1.032,1.0876;-1.356,.1105,1.9141;-.1104,.5925,-.9681;.4591,1.1171,-.3299;-2.4405,1.4811,-.5126;-3.1128,.86,-.8054;-2.3733,1.3877,.4649;2.8681,-.3783,1.1043;2.46,-.9888,1.724;2.6846,-.7725,.2421;-.0413,-.9362,-.7348;1.2028,-1.3412,-1.1816;-.1514,-1.1765,.6418;-1.0863,-1.4803,-1.421; -705.40383653 572.95269569 -1278.35653221 -2119.62691802 841.27038580 -1406.56974780 701.16591127 2.00604411 40.999972488912 40.999972488912 81.999944977824 -44.212782890668 -3.736670921985 -47.949453812654 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 -681.7864 -681.6819 -681.4512 -531.7234 -531.3942 -531.2812 -531.1268 -530.9459 -192.3624 -35.7149 -34.4303 -34.3835 -32.0525 -31.4839 -31.1575 -31.0122 -30.7471 -17.9276 -17.7712 -17.2511 -17.0152 -16.9376 -16.6768 -16.0069 -15.3396 -15.0626 -14.1864 -13.5928 -13.1733 -12.9201 -12.7667 -12.6838 -12.5729 -12.0723 -11.9366 -11.6018 -11.4979 -11.2300 -10.9717 -10.9126 -10.6022 2.1702 3.1769 3.6068 4.2115 5.3041 5.7237 6.3208 7.2292 7.4350 7.9746 8.1451 8.5772 8.8959 10.0225 10.8149 13.0171 14.1769 15.0376 21.4524 22.0502 22.3446 23.2233 23.5375 23.8983 24.2449 24.6536 24.9703 26.0362 26.4773 27.0098 27.3265 27.5891 28.3077 29.4046 29.8774 30.2854 30.2912 30.4173 31.0060 31.5868 32.1599 32.2011 32.5309 33.2173 33.2530 33.6860 33.9760 34.4437 34.8539 35.2310 35.7184 36.2043 36.3453 36.8570 37.2705 37.5410 39.3149 40.0705 40.2944 41.3281 45.0963 45.3863 45.7143 46.4698 46.9672 47.2817 47.4353 47.5547 47.6577 47.7527 47.8571 48.1331 48.2885 48.3411 48.5880 48.8753 48.9075 49.0934 49.7891 51.1204 51.6977 52.4569 52.7925 53.7168 55.2029 57.2755 58.6099 64.6120 64.8642 66.9805 67.3740 67.5608 68.5730 69.1329 69.6629 71.9401 72.2008 72.8413 73.7853 73.9853 77.9402 81.3314 88.4302 88.9030 89.8509 269.8697 686.7388 688.5121 691.7876 693.4674 697.3308 890.5676 891.8554 900.1406 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 0.509887 -0.879232 0.440358 -0.843981 0.438428 0.469689 0.449526 -0.802893 0.495476 -0.856163 0.445069 0.462032 -0.835100 0.443330 0.463842 0.735159 -0.376316 -0.407955 -0.351155 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 0.4901 8.8792 0.5596 8.8440 0.5616 0.5303 0.5505 8.8029 0.5045 8.8562 0.5549 0.5380 8.8351 0.5567 0.5362 4.2648 9.3763 9.4080 9.3512 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 0.5099 -0.8792 0.4404 -0.8440 0.4384 0.4697 0.4495 -0.8029 0.4955 -0.8562 0.4451 0.4620 -0.8351 0.4433 0.4638 0.7352 -0.3763 -0.4080 -0.3512 0.7645 1.6841 0.7890 1.7004 0.8041 0.8031 0.7988 1.8380 0.7795 1.7111 0.7857 0.8086 1.7232 0.7876 0.7886 3.6140 1.0381 0.9977 1.0652 0.7645 1.6841 0.7890 1.7004 0.8041 0.8031 0.7988 1.8380 0.7795 1.7111 0.7857 0.8086 1.7232 0.7876 0.7886 3.6140 1.0381 0.9977 1.0652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5366 0.2229 0.7865 0.6350 0.1922 0.7690 0.7500 0.1474 0.1659 0.5822 0.6637 0.7818 0.6600 0.7832 0.7317 0.9466 0.9016 1.0254 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 -0.007344420 -705.342807610118 0.66107 -0.21119 0.44988 12.03507 -10.89787 1.13720 8.15307 -7.19101 0.96205 1.55601 3.95506 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:-1.0619,.9635,-.9028;1.278,1.7533,.9085;1.7846,2.5503,.7373;-1.6554,1.0175,2.043;-.8378,1.5254,2.0791;1.9319,1.0322,1.0874;-1.3567,.1105,1.9135;-.1104,.5923,-.9677;.4593,1.1168,-.3295;-2.4404,1.4814,-.5125;-3.1123,.8604,-.806;-2.3736,1.3876,.4648;2.8688,-.3782,1.1043;2.4591,-.9891,1.723;2.6868,-.7718,.2412;-.0416,-.9365,-.7343;1.2023,-1.3417,-1.1816;-.1513,-1.1765,.6423;-1.0868,-1.4804,-1.4201; 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 572.9275115369 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 2.061e-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:-1.0619,.9635,-.9028;1.278,1.7533,.9085;1.7846,2.5503,.7373;-1.6554,1.0175,2.043;-.8378,1.5254,2.0791;1.9319,1.0322,1.0874;-1.3567,.1105,1.9135;-.1104,.5923,-.9677;.4593,1.1168,-.3295;-2.4404,1.4814,-.5125;-3.1123,.8604,-.806;-2.3736,1.3876,.4648;2.8688,-.3782,1.1043;2.4591,-.9891,1.723;2.6868,-.7718,.2412;-.0416,-.9365,-.7343;1.2023,-1.3417,-1.1816;-.1513,-1.1765,.6423;-1.0868,-1.4804,-1.4201; -705.40375711 572.92751154 -1278.33126864 -2119.57460585 841.24333721 -1406.56706931 701.16331220 2.00604773 40.999972165949 40.999972165949 81.999944331898 -44.212711193612 -3.736650019771 -47.949361213383 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 -681.7924 -681.6746 -681.4541 -531.7238 -531.3980 -531.2705 -531.1354 -530.9373 -192.3647 -35.7162 -34.4295 -34.3865 -32.0555 -31.4812 -31.1578 -31.0090 -30.7471 -17.9304 -17.7733 -17.2523 -17.0207 -16.9314 -16.6732 -16.0087 -15.3404 -15.0640 -14.1871 -13.5912 -13.1742 -12.9220 -12.7652 -12.6832 -12.5739 -12.0725 -11.9381 -11.6041 -11.4991 -11.2317 -10.9675 -10.9147 -10.6017 2.1684 3.1751 3.6053 4.2112 5.3009 5.7233 6.3168 7.2272 7.4332 7.9736 8.1420 8.5762 8.8930 10.0193 10.8132 13.0163 14.1740 15.0361 21.4510 22.0506 22.3429 23.2241 23.5363 23.8998 24.2432 24.6508 24.9682 26.0363 26.4746 27.0093 27.3278 27.5859 28.3055 29.4052 29.8755 30.2829 30.2896 30.4170 31.0036 31.5840 32.1582 32.1978 32.5291 33.2146 33.2515 33.6876 33.9744 34.4450 34.8527 35.2295 35.7184 36.2022 36.3434 36.8556 37.2700 37.5389 39.3187 40.0677 40.2935 41.3246 45.0951 45.3865 45.7125 46.4691 46.9679 47.2810 47.4339 47.5574 47.6576 47.7530 47.8571 48.1352 48.2867 48.3422 48.5881 48.8728 48.9060 49.0908 49.7875 51.1192 51.6973 52.4569 52.7892 53.7131 55.2010 57.2754 58.6083 64.6098 64.8520 66.9775 67.3700 67.5583 68.5713 69.1312 69.6610 71.9329 72.1940 72.8385 73.7820 73.9816 77.9355 81.3290 88.4303 88.9012 89.8476 269.8674 686.7384 688.5149 691.7878 693.4648 697.3278 890.5671 891.8544 900.1397 -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 0.509891 -0.879243 0.440350 -0.843933 0.438375 0.469707 0.449507 -0.802876 0.495458 -0.856220 0.445096 0.462040 -0.835005 0.443342 0.463789 0.735132 -0.376353 -0.407913 -0.351144 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 0.4901 8.8792 0.5596 8.8439 0.5616 0.5303 0.5505 8.8029 0.5045 8.8562 0.5549 0.5380 8.8350 0.5567 0.5362 4.2649 9.3764 9.4079 9.3511 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 0.5099 -0.8792 0.4404 -0.8439 0.4384 0.4697 0.4495 -0.8029 0.4955 -0.8562 0.4451 0.4620 -0.8350 0.4433 0.4638 0.7351 -0.3764 -0.4079 -0.3511 0.7645 1.6841 0.7890 1.7005 0.8042 0.8031 0.7989 1.8380 0.7795 1.7111 0.7857 0.8086 1.7233 0.7876 0.7886 3.6140 1.0381 0.9977 1.0652 0.7645 1.6841 0.7890 1.7005 0.8042 0.8031 0.7989 1.8380 0.7795 1.7111 0.7857 0.8086 1.7233 0.7876 0.7886 3.6140 1.0381 0.9977 1.0652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5367 0.2228 0.7865 0.6350 0.1923 0.7690 0.7500 0.1474 0.1659 0.5822 0.6637 0.7818 0.6601 0.7831 0.7319 0.9467 0.9016 1.0254 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 -0.007344179 -705.342737625173 0.66359 -0.21306 0.45053 12.03775 -10.89927 1.13848 8.14655 -7.18929 0.95726 1.55418 3.95041 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:-1.0619,.9631,-.9024;1.2781,1.7534,.9094;1.7847,2.5503,.7378;-1.6564,1.0181,2.0426;-.8383,1.5252,2.08;1.9322,1.032,1.0869;-1.3585,.1107,1.9138;-.1103,.592,-.9668;.4591,1.1167,-.3284;-2.4404,1.482,-.5132;-3.1122,.8612,-.8071;-2.3733,1.3873,.464;2.8695,-.3781,1.1025;2.4612,-.9891,1.7222;2.6858,-.7716,.2397;-.0415,-.9367,-.7335;1.2026,-1.3419,-1.1807;-.1514,-1.1771,.6429;-1.0865,-1.4807,-1.4197; 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 572.9123353282 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 2.061e-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:-1.0619,.9631,-.9024;1.2781,1.7534,.9094;1.7847,2.5503,.7378;-1.6564,1.0181,2.0426;-.8383,1.5252,2.08;1.9322,1.032,1.0869;-1.3585,.1107,1.9138;-.1103,.592,-.9668;.4591,1.1167,-.3284;-2.4404,1.482,-.5132;-3.1122,.8612,-.8071;-2.3733,1.3873,.464;2.8695,-.3781,1.1025;2.4612,-.9891,1.7222;2.6858,-.7716,.2397;-.0415,-.9367,-.7335;1.2026,-1.3419,-1.1807;-.1514,-1.1771,.6429;-1.0865,-1.4807,-1.4197; -705.40382268 572.91233533 -1278.31615800 -2119.54357680 841.22741880 -1406.56753027 701.16370760 2.00604725 40.999972543902 40.999972543902 81.999945087804 -44.212537505105 -3.736642678286 -47.949180183391 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 -681.7876 -681.6855 -681.4538 -531.7276 -531.3947 -531.2811 -531.1276 -530.9493 -192.3656 -35.7175 -34.4325 -34.3862 -32.0563 -31.4815 -31.1586 -31.0099 -30.7485 -17.9311 -17.7746 -17.2507 -17.0187 -16.9331 -16.6766 -16.0094 -15.3422 -15.0650 -14.1862 -13.5924 -13.1748 -12.9223 -12.7673 -12.6841 -12.5757 -12.0752 -11.9389 -11.6044 -11.5001 -11.2306 -10.9703 -10.9144 -10.6051 2.1681 3.1745 3.6050 4.2091 5.3012 5.7199 6.3175 7.2280 7.4356 7.9747 8.1409 8.5762 8.8921 10.0184 10.8131 13.0155 14.1729 15.0356 21.4490 22.0495 22.3428 23.2242 23.5367 23.8997 24.2455 24.6511 24.9675 26.0330 26.4721 27.0102 27.3255 27.5883 28.3056 29.4044 29.8761 30.2836 30.2885 30.4174 31.0043 31.5837 32.1578 32.1990 32.5279 33.2131 33.2514 33.6863 33.9719 34.4428 34.8517 35.2285 35.7137 36.2054 36.3423 36.8542 37.2684 37.5383 39.3124 40.0686 40.2945 41.3252 45.0945 45.3858 45.7121 46.4687 46.9673 47.2807 47.4351 47.5567 47.6573 47.7524 47.8571 48.1325 48.2856 48.3410 48.5884 48.8734 48.9060 49.0889 49.7846 51.1197 51.6942 52.4567 52.7892 53.7139 55.2018 57.2737 58.6072 64.6061 64.8531 66.9757 67.3745 67.5623 68.5716 69.1307 69.6609 71.9298 72.1887 72.8433 73.7852 73.9836 77.9341 81.3269 88.4295 88.9008 89.8461 269.8662 686.7361 688.5072 691.7918 693.4724 697.3302 890.5656 891.8522 900.1374 -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 0.509871 -0.879208 0.440337 -0.843942 0.438441 0.469692 0.449531 -0.802926 0.495446 -0.856157 0.445056 0.462020 -0.835111 0.443352 0.463832 0.735135 -0.376390 -0.407850 -0.351128 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 0.4901 8.8792 0.5597 8.8439 0.5616 0.5303 0.5505 8.8029 0.5046 8.8562 0.5549 0.5380 8.8351 0.5566 0.5362 4.2649 9.3764 9.4078 9.3511 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 0.5099 -0.8792 0.4403 -0.8439 0.4384 0.4697 0.4495 -0.8029 0.4954 -0.8562 0.4451 0.4620 -0.8351 0.4434 0.4638 0.7351 -0.3764 -0.4078 -0.3511 0.7646 1.6841 0.7890 1.7005 0.8041 0.8031 0.7988 1.8379 0.7796 1.7111 0.7858 0.8086 1.7232 0.7876 0.7886 3.6140 1.0381 0.9978 1.0652 0.7646 1.6841 0.7890 1.7005 0.8041 0.8031 0.7988 1.8379 0.7796 1.7111 0.7858 0.8086 1.7232 0.7876 0.7886 3.6140 1.0381 0.9978 1.0652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5366 0.2229 0.7865 0.6350 0.1923 0.7690 0.7501 0.1474 0.1659 0.5821 0.6637 0.7818 0.6601 0.7831 0.7317 0.9465 0.9018 1.0254 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 -0.007343828 -705.342798469824 0.66191 -0.21241 0.44951 12.03913 -10.90219 1.13694 8.14167 -7.18393 0.95774 1.55304 3.94752 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:-1.0615,.9632,-.9023;1.2781,1.7533,.9096;1.7849,2.5502,.7383;-1.6573,1.0178,2.0425;-.8397,1.5255,2.0801;1.932,1.0319,1.0875;-1.3586,.1107,1.9136;-.11,.5918,-.9665;.4594,1.1164,-.3281;-2.4401,1.4821,-.5138;-3.1122,.8613,-.8073;-2.3736,1.3883,.4636;2.87,-.3778,1.1018;2.4622,-.9894,1.721;2.6866,-.7711,.2389;-.0416,-.937,-.733;1.2022,-1.3426,-1.1806;-.1512,-1.177,.6435;-1.087,-1.4806,-1.4189; 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 572.9080793424 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 2.061e-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:-1.0615,.9632,-.9023;1.2781,1.7533,.9096;1.7849,2.5502,.7383;-1.6573,1.0178,2.0425;-.8397,1.5255,2.0801;1.932,1.0319,1.0875;-1.3586,.1107,1.9136;-.11,.5918,-.9665;.4594,1.1164,-.3281;-2.4401,1.4821,-.5138;-3.1122,.8613,-.8073;-2.3736,1.3883,.4636;2.87,-.3778,1.1018;2.4622,-.9894,1.721;2.6866,-.7711,.2389;-.0416,-.937,-.733;1.2022,-1.3426,-1.1806;-.1512,-1.177,.6435;-1.087,-1.4806,-1.4189; -705.40379746 572.90807934 -1278.31187680 -2119.53608776 841.22421096 -1406.56803660 701.16423915 2.00604646 40.999972362341 40.999972362341 81.999944724682 -44.212652015791 -3.736647041242 -47.949299057033 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 -681.7928 -681.6744 -681.4537 -531.7221 -531.3979 -531.2778 -531.1340 -530.9427 -192.3639 -35.7159 -34.4293 -34.3863 -32.0542 -31.4824 -31.1587 -31.0105 -30.7484 -17.9297 -17.7725 -17.2509 -17.0195 -16.9338 -16.6756 -16.0084 -15.3403 -15.0636 -14.1866 -13.5923 -13.1748 -12.9219 -12.7659 -12.6835 -12.5740 -12.0726 -11.9379 -11.6034 -11.4988 -11.2311 -10.9698 -10.9146 -10.6036 2.1688 3.1748 3.6057 4.2096 5.3023 5.7203 6.3190 7.2278 7.4339 7.9736 8.1417 8.5785 8.8941 10.0205 10.8146 13.0179 14.1740 15.0367 21.4501 22.0486 22.3430 23.2247 23.5372 23.8999 24.2440 24.6519 24.9681 26.0340 26.4738 27.0103 27.3264 27.5872 28.3062 29.4062 29.8779 30.2839 30.2889 30.4173 31.0046 31.5839 32.1573 32.2000 32.5278 33.2143 33.2527 33.6884 33.9728 34.4427 34.8531 35.2281 35.7132 36.2038 36.3426 36.8555 37.2704 37.5375 39.3165 40.0697 40.2959 41.3259 45.0961 45.3870 45.7113 46.4690 46.9680 47.2802 47.4353 47.5569 47.6570 47.7524 47.8571 48.1332 48.2850 48.3413 48.5888 48.8733 48.9058 49.0919 49.7827 51.1204 51.6971 52.4565 52.7911 53.7154 55.2006 57.2750 58.6082 64.6085 64.8560 66.9781 67.3713 67.5588 68.5691 69.1335 69.6628 71.9348 72.1951 72.8402 73.7869 73.9823 77.9394 81.3290 88.4314 88.9023 89.8472 269.8678 686.7378 688.5090 691.7882 693.4676 697.3332 890.5672 891.8541 900.1396 -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 0.509873 -0.879223 0.440341 -0.843900 0.438400 0.469695 0.449550 -0.802932 0.495430 -0.856188 0.445095 0.462022 -0.835117 0.443349 0.463833 0.735152 -0.376409 -0.407829 -0.351142 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 0.4901 8.8792 0.5597 8.8439 0.5616 0.5303 0.5504 8.8029 0.5046 8.8562 0.5549 0.5380 8.8351 0.5567 0.5362 4.2648 9.3764 9.4078 9.3511 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 0.5099 -0.8792 0.4403 -0.8439 0.4384 0.4697 0.4496 -0.8029 0.4954 -0.8562 0.4451 0.4620 -0.8351 0.4433 0.4638 0.7352 -0.3764 -0.4078 -0.3511 0.7646 1.6841 0.7890 1.7005 0.8041 0.8031 0.7988 1.8379 0.7796 1.7111 0.7857 0.8086 1.7232 0.7876 0.7886 3.6140 1.0380 0.9978 1.0652 0.7646 1.6841 0.7890 1.7005 0.8041 0.8031 0.7988 1.8379 0.7796 1.7111 0.7857 0.8086 1.7232 0.7876 0.7886 3.6140 1.0380 0.9978 1.0652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5366 0.2229 0.7865 0.6350 0.1923 0.7691 0.7500 0.1474 0.1659 0.5821 0.6637 0.7818 0.6601 0.7831 0.7317 0.9465 0.9018 1.0254 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 -0.007343488 -705.342782525824 0.66383 -0.21376 0.45007 12.04143 -10.90312 1.13830 8.13836 -7.18022 0.95814 1.55446 3.95111 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:-1.0611,.9632,-.9024;1.2784,1.7528,.9103;1.7843,2.5502,.7391;-1.6585,1.018,2.0422;-.8408,1.5254,2.0799;1.9331,1.032,1.0875;-1.36,.1106,1.9144;-.1097,.5916,-.9658;.4595,1.1163,-.3273;-2.4398,1.4823,-.5142;-3.1121,.8621,-.8086;-2.3746,1.3885,.4633;2.8712,-.3778,1.1002;2.4635,-.9891,1.7196;2.687,-.7711,.2375;-.0416,-.9372,-.7322;1.2021,-1.3432,-1.1797;-.1514,-1.1769,.6443;-1.0871,-1.4807,-1.4181; 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 572.9043178085 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 2.061e-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:-1.0611,.9632,-.9024;1.2784,1.7528,.9103;1.7843,2.5502,.7391;-1.6585,1.018,2.0422;-.8408,1.5254,2.0799;1.9331,1.032,1.0875;-1.36,.1106,1.9144;-.1097,.5916,-.9658;.4595,1.1163,-.3273;-2.4398,1.4823,-.5142;-3.1121,.8621,-.8086;-2.3746,1.3885,.4633;2.8712,-.3778,1.1002;2.4635,-.9891,1.7196;2.687,-.7711,.2375;-.0416,-.9372,-.7322;1.2021,-1.3432,-1.1797;-.1514,-1.1769,.6443;-1.0871,-1.4807,-1.4181; -705.40380116 572.90431781 -1278.30811897 -2119.53026556 841.22214659 -1406.56847397 701.16467281 2.00604584 40.999972267562 40.999972267562 81.999944535123 -44.212701494165 -3.736652369599 -47.949353863764 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 -681.7851 -681.6833 -681.4524 -531.7245 -531.3935 -531.2764 -531.1277 -530.9465 -192.3634 -35.7154 -34.4305 -34.3846 -32.0537 -31.4812 -31.1577 -31.0096 -30.7478 -17.9293 -17.7728 -17.2491 -17.0176 -16.9328 -16.6759 -16.0077 -15.3404 -15.0634 -14.1852 -13.5915 -13.1738 -12.9203 -12.7665 -12.6825 -12.5740 -12.0736 -11.9376 -11.6018 -11.4984 -11.2295 -10.9683 -10.9138 -10.6030 2.1702 3.1755 3.6071 4.2094 5.3048 5.7205 6.3207 7.2279 7.4340 7.9730 8.1410 8.5797 8.8950 10.0215 10.8139 13.0181 14.1741 15.0365 21.4488 22.0495 22.3447 23.2264 23.5377 23.9027 24.2432 24.6522 24.9674 26.0356 26.4759 27.0115 27.3279 27.5886 28.3061 29.4061 29.8799 30.2841 30.2892 30.4146 31.0072 31.5859 32.1572 32.1993 32.5294 33.2157 33.2528 33.6894 33.9732 34.4422 34.8528 35.2290 35.7117 36.2023 36.3453 36.8561 37.2703 37.5374 39.3145 40.0721 40.2970 41.3252 45.0977 45.3858 45.7101 46.4707 46.9688 47.2809 47.4368 47.5571 47.6583 47.7536 47.8591 48.1329 48.2868 48.3420 48.5900 48.8742 48.9052 49.0934 49.7826 51.1215 51.6961 52.4562 52.7923 53.7169 55.1997 57.2741 58.6074 64.6070 64.8605 66.9787 67.3702 67.5588 68.5708 69.1344 69.6632 71.9371 72.1970 72.8389 73.7886 73.9810 77.9403 81.3288 88.4324 88.9019 89.8472 269.8690 686.7415 688.5077 691.7837 693.4668 697.3309 890.5675 891.8530 900.1397 -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 0.509895 -0.879163 0.440299 -0.843921 0.438404 0.469693 0.449580 -0.802985 0.495430 -0.856177 0.445070 0.462049 -0.835150 0.443331 0.463835 0.735200 -0.376464 -0.407772 -0.351156 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 0.4901 8.8792 0.5597 8.8439 0.5616 0.5303 0.5504 8.8030 0.5046 8.8562 0.5549 0.5380 8.8351 0.5567 0.5362 4.2648 9.3765 9.4078 9.3512 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 0.5099 -0.8792 0.4403 -0.8439 0.4384 0.4697 0.4496 -0.8030 0.4954 -0.8562 0.4451 0.4620 -0.8351 0.4433 0.4638 0.7352 -0.3765 -0.4078 -0.3512 0.7645 1.6841 0.7891 1.7005 0.8041 0.8031 0.7988 1.8378 0.7796 1.7111 0.7857 0.8085 1.7232 0.7876 0.7886 3.6140 1.0380 0.9979 1.0652 0.7645 1.6841 0.7891 1.7005 0.8041 0.8031 0.7988 1.8378 0.7796 1.7111 0.7857 0.8085 1.7232 0.7876 0.7886 3.6140 1.0380 0.9979 1.0652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5366 0.2228 0.7866 0.6351 0.1924 0.7691 0.7501 0.1473 0.1659 0.5821 0.6637 0.7818 0.6601 0.7832 0.7316 0.9463 0.9020 1.0254 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 -0.007342865 -705.342786946705 0.66317 -0.21519 0.44798 12.04376 -10.90402 1.13974 8.13145 -7.17431 0.95714 1.55429 3.95069 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:-1.0611,.9632,-.9024;1.2784,1.7528,.9103;1.7843,2.5502,.7391;-1.6585,1.018,2.0422;-.8408,1.5254,2.0799;1.9331,1.032,1.0875;-1.36,.1106,1.9144;-.1097,.5916,-.9658;.4595,1.1163,-.3273;-2.4398,1.4823,-.5142;-3.1121,.8621,-.8086;-2.3746,1.3885,.4633;2.8712,-.3778,1.1002;2.4635,-.9891,1.7196;2.687,-.7711,.2375;-.0416,-.9372,-.7322;1.2021,-1.3432,-1.1797;-.1514,-1.1769,.6443;-1.0871,-1.4807,-1.4181; 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 572.9043178085 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 2.061e-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 0.014 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:-1.0611,.9632,-.9024;1.2784,1.7528,.9103;1.7843,2.5502,.7391;-1.6585,1.018,2.0422;-.8408,1.5254,2.0799;1.9331,1.032,1.0875;-1.36,.1106,1.9144;-.1097,.5916,-.9658;.4595,1.1163,-.3273;-2.4398,1.4823,-.5142;-3.1121,.8621,-.8086;-2.3746,1.3885,.4633;2.8712,-.3778,1.1002;2.4635,-.9891,1.7196;2.687,-.7711,.2375;-.0416,-.9372,-.7322;1.2021,-1.3432,-1.1797;-.1514,-1.1769,.6443;-1.0871,-1.4807,-1.4181; -705.40379355 572.90431781 -1278.30811136 -2119.53008179 841.22197043 -1406.56832761 701.16453405 2.00604603 40.999972265465 40.999972265465 81.999944530931 -44.212716242552 -3.736651781944 -47.949368024496 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 -681.7916 -681.6758 -681.4535 -531.7217 -531.3975 -531.2749 -531.1333 -530.9424 -192.3642 -35.7158 -34.4295 -34.3860 -32.0538 -31.4817 -31.1582 -31.0099 -30.7481 -17.9294 -17.7728 -17.2502 -17.0192 -16.9325 -16.6754 -16.0083 -15.3404 -15.0636 -14.1862 -13.5919 -13.1745 -12.9214 -12.7660 -12.6829 -12.5738 -12.0728 -11.9379 -11.6026 -11.4987 -11.2307 -10.9682 -10.9144 -10.6030 2.1699 3.1752 3.6070 4.2092 5.3049 5.7202 6.3204 7.2275 7.4332 7.9724 8.1407 8.5795 8.8945 10.0212 10.8135 13.0177 14.1738 15.0361 21.4483 22.0493 22.3444 23.2263 23.5373 23.9025 24.2423 24.6519 24.9671 26.0356 26.4756 27.0113 27.3277 27.5878 28.3060 29.4058 29.8799 30.2839 30.2889 30.4145 31.0070 31.5854 32.1565 32.1986 32.5290 33.2150 33.2524 33.6899 33.9731 34.4422 34.8528 35.2277 35.7110 36.2020 36.3447 36.8557 37.2705 37.5365 39.3141 40.0722 40.2971 41.3253 45.0971 45.3859 45.7096 46.4704 46.9686 47.2800 47.4361 47.5571 47.6579 47.7531 47.8584 48.1333 48.2859 48.3419 48.5897 48.8733 48.9048 49.0934 49.7822 51.1213 51.6960 52.4558 52.7925 53.7160 55.1992 57.2738 58.6073 64.6072 64.8607 66.9785 67.3695 67.5579 68.5698 69.1340 69.6627 71.9371 72.1972 72.8382 73.7881 73.9800 77.9401 81.3288 88.4312 88.9017 89.8473 269.8683 686.7412 688.5086 691.7833 693.4642 697.3318 890.5672 891.8534 900.1395 -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 0.509900 -0.879180 0.440309 -0.843886 0.438383 0.469688 0.449575 -0.802960 0.495425 -0.856222 0.445087 0.462062 -0.835147 0.443322 0.463835 0.735189 -0.376437 -0.407786 -0.351161 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 0.4901 8.8792 0.5597 8.8439 0.5616 0.5303 0.5504 8.8030 0.5046 8.8562 0.5549 0.5379 8.8351 0.5567 0.5362 4.2648 9.3764 9.4078 9.3512 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 0.5099 -0.8792 0.4403 -0.8439 0.4384 0.4697 0.4496 -0.8030 0.4954 -0.8562 0.4451 0.4621 -0.8351 0.4433 0.4638 0.7352 -0.3764 -0.4078 -0.3512 0.7645 1.6841 0.7890 1.7005 0.8041 0.8031 0.7988 1.8378 0.7796 1.7111 0.7857 0.8085 1.7232 0.7876 0.7886 3.6140 1.0380 0.9979 1.0652 0.7645 1.6841 0.7890 1.7005 0.8041 0.8031 0.7988 1.8378 0.7796 1.7111 0.7857 0.8085 1.7232 0.7876 0.7886 3.6140 1.0380 0.9979 1.0652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5367 0.2228 0.7865 0.6351 0.1924 0.7691 0.7501 0.1473 0.1659 0.5821 0.6637 0.7818 0.6601 0.7832 0.7316 0.9463 0.9020 1.0254 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 -0.007342865 -705.342779339824 0.66317 -0.21514 0.44803 12.04376 -10.90411 1.13965 8.13145 -7.17436 0.95710 1.55421 3.95049