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:1.8049,-.0926,.362;-.3711,1.6428,1.5454;-1.2188,1.2201,1.8095;-2.5805,.0987,1.8979;-2.2796,-.5886,1.2886;-.5869,2.1946,.7621;-2.6613,-.3372,2.7485;.8637,-.2681,.6273;.3816,.585,1.053;-.9494,2.6622,-.9172;-.785,1.8063,-1.3323;-1.8777,2.847,-1.0721;3.31,-.0887,-.3495;3.3355,-.9972,-.6657;3.3051,.4528,-1.1422;.0903,-1.0543,-.423;-.9821,-1.6565,.2244;-.3814,-.1642,-1.3977;.9608,-1.9691,-.9637; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 561.7397829403 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 2.032e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.8049,-.0926,.362;-.3711,1.6428,1.5454;-1.2188,1.2201,1.8095;-2.5805,.0987,1.8979;-2.2796,-.5886,1.2886;-.5869,2.1946,.7621;-2.6613,-.3372,2.7485;.8637,-.2681,.6273;.3816,.585,1.053;-.9494,2.6622,-.9172;-.785,1.8063,-1.3323;-1.8777,2.847,-1.0721;3.31,-.0887,-.3495;3.3355,-.9972,-.6657;3.3051,.4528,-1.1422;.0903,-1.0543,-.423;-.9821,-1.6565,.2244;-.3814,-.1642,-1.3977;.9608,-1.9691,-.9637; -705.39997414 561.73978294 -1267.13975708 -2097.61375792 830.47400084 -1406.58535126 701.18537712 2.00601067 40.999970396552 40.999970396552 81.999940793105 -44.217191151563 -3.736852136929 -47.954043288491 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 -681.6585 -681.6373 -681.4561 -531.6194 -531.3569 -530.8842 -530.8581 -530.6940 -192.2792 -35.6196 -34.3481 -34.3085 -31.8459 -31.4396 -30.9906 -30.8779 -30.3835 -17.8394 -17.6737 -17.3073 -16.8752 -16.7566 -16.4821 -15.8714 -15.2683 -14.9860 -13.7551 -13.4368 -13.0997 -12.7801 -12.6941 -12.6188 -12.4153 -12.0593 -11.8262 -11.4917 -11.4092 -11.0857 -10.7055 -10.6092 -10.3877 2.5022 2.9035 3.5087 4.8747 5.2906 5.8996 6.0861 6.9253 7.5579 8.2667 8.4776 8.7527 9.7587 10.3680 11.3752 12.8753 14.1599 14.9627 21.0250 22.2468 22.5407 23.3020 23.6350 24.1125 24.9601 25.1559 25.5730 25.8428 26.0343 26.2869 27.0382 27.4468 28.7144 29.4341 29.7625 30.0289 30.2300 30.6326 30.7894 31.3722 31.8137 32.0720 32.6211 33.1093 33.7252 33.9649 34.1678 34.4375 35.0183 35.2661 35.5588 35.9209 36.7648 37.0667 37.4868 37.5996 39.9976 40.3778 41.0714 41.5968 45.1038 45.7356 45.9120 46.8909 47.1923 47.4498 47.5285 47.6869 47.7242 47.8258 48.0637 48.1519 48.3813 48.7436 48.8547 49.0331 49.3859 49.5986 49.7307 51.8015 52.2180 52.5270 53.6349 53.6687 54.4441 56.2258 59.4045 63.9241 65.9175 66.0692 66.7500 67.0186 68.8113 69.5110 70.1560 71.9730 72.5795 73.0727 74.1091 74.5865 79.6669 81.9856 88.3849 88.9595 89.4720 270.3299 687.4132 688.8193 690.1646 694.4480 698.0411 890.3809 891.3990 899.4502 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 0.505427 -0.894041 0.460379 -0.848408 0.461546 0.462037 0.432036 -0.810840 0.510580 -0.843331 0.454014 0.431457 -0.812438 0.454475 0.444024 0.739983 -0.381912 -0.395896 -0.369091 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 0.4946 8.8940 0.5396 8.8484 0.5385 0.5380 0.5680 8.8108 0.4894 8.8433 0.5460 0.5685 8.8124 0.5455 0.5560 4.2600 9.3819 9.3959 9.3691 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 0.5054 -0.8940 0.4604 -0.8484 0.4615 0.4620 0.4320 -0.8108 0.5106 -0.8433 0.4540 0.4315 -0.8124 0.4545 0.4440 0.7400 -0.3819 -0.3959 -0.3691 0.7639 1.6887 0.8121 1.6887 0.7949 0.8097 0.7947 1.8198 0.7571 1.6909 0.8010 0.7952 1.7425 0.7817 0.7840 3.6041 1.0333 1.0161 1.0394 0.7639 1.6887 0.8121 1.6887 0.7949 0.8097 0.7947 1.8198 0.7571 1.6909 0.8010 0.7952 1.7425 0.7817 0.7840 3.6041 1.0333 1.0161 1.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5998 0.1598 0.6644 0.6676 0.2912 0.1463 0.7191 0.7958 0.1414 0.4597 0.7043 0.7293 0.7960 0.7664 0.7839 0.9233 0.9100 0.9902 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 -0.006805928 -705.339381179189 -0.12879 0.22973 0.10093 11.45136 -10.80896 0.64239 5.78478 -5.82757 -0.04280 0.65168 1.65645 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:1.8036,-.0925,.3619;-.3712,1.643,1.5445;-1.2187,1.2196,1.8082;-2.5806,.099,1.8989;-2.2777,-.5866,1.2886;-.5866,2.195,.7612;-2.6599,-.3377,2.749;.8629,-.2688,.6277;.3803,.5827,1.0558;-.9489,2.6613,-.918;-.7861,1.8052,-1.3335;-1.8768,2.848,-1.073;3.31,-.09,-.3485;3.3345,-.9975,-.6695;3.3074,.4565,-1.139;.0895,-1.0541,-.4229;-.9817,-1.6573,.2243;-.3826,-.1639,-1.3971;.9607,-1.969,-.9636; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 561.7613721471 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 0.007 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:1.8036,-.0925,.3619;-.3712,1.643,1.5445;-1.2187,1.2196,1.8082;-2.5806,.099,1.8989;-2.2777,-.5866,1.2886;-.5866,2.195,.7612;-2.6599,-.3377,2.749;.8629,-.2688,.6277;.3803,.5827,1.0558;-.9489,2.6613,-.918;-.7861,1.8052,-1.3335;-1.8768,2.848,-1.073;3.31,-.09,-.3485;3.3345,-.9975,-.6695;3.3074,.4565,-1.139;.0895,-1.0541,-.4229;-.9817,-1.6573,.2243;-.3826,-.1639,-1.3971;.9607,-1.969,-.9636; -705.39998401 561.76137215 -1267.16135616 -2097.65744551 830.49608935 -1406.58391891 701.18393489 2.00601276 40.999970462656 40.999970462656 81.999940925312 -44.217018207200 -3.736849808036 -47.953868015236 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6627 -681.6403 -681.4507 -531.6204 -531.3575 -530.8841 -530.8598 -530.6930 -192.2786 -35.6211 -34.3513 -34.3067 -31.8402 -31.4346 -30.9915 -30.8796 -30.3835 -17.8414 -17.6751 -17.2982 -16.8772 -16.7610 -16.4830 -15.8723 -15.2710 -14.9848 -13.7529 -13.4335 -13.1004 -12.7811 -12.6934 -12.6174 -12.4164 -12.0614 -11.8251 -11.4920 -11.4080 -11.0865 -10.7045 -10.6107 -10.3872 2.4980 2.9018 3.5082 4.8693 5.2895 5.8997 6.0863 6.9264 7.5583 8.2684 8.4796 8.7534 9.7604 10.3712 11.3777 12.8816 14.1602 14.9627 21.0219 22.2456 22.5395 23.3025 23.6324 24.1098 24.9595 25.1499 25.5733 25.8365 26.0313 26.2811 27.0377 27.4440 28.7157 29.4384 29.7563 30.0316 30.2286 30.6344 30.7906 31.3687 31.8163 32.0713 32.6196 33.1048 33.7275 33.9610 34.1705 34.4372 35.0168 35.2637 35.5603 35.9225 36.7660 37.0646 37.4834 37.6042 39.9894 40.3779 41.0743 41.6104 45.1051 45.7258 45.9269 46.8958 47.1941 47.4592 47.5301 47.6837 47.7250 47.8259 48.0655 48.1511 48.3809 48.7422 48.8560 49.0326 49.3856 49.6035 49.7312 51.8000 52.2231 52.5296 53.6384 53.6702 54.4455 56.2253 59.4090 63.9034 65.9223 66.0744 66.7412 67.0315 68.8119 69.5109 70.1589 71.9430 72.5809 73.0755 74.0975 74.5961 79.6834 81.9879 88.3897 88.9676 89.4673 270.3352 687.4095 688.8186 690.1699 694.4557 698.0372 890.3835 891.3992 899.4533 -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 0.505492 -0.894197 0.460291 -0.848392 0.461523 0.462130 0.432117 -0.810731 0.510611 -0.843406 0.454101 0.431435 -0.812499 0.454545 0.443914 0.739876 -0.381455 -0.395770 -0.369585 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 0.4945 8.8942 0.5397 8.8484 0.5385 0.5379 0.5679 8.8107 0.4894 8.8434 0.5459 0.5686 8.8125 0.5455 0.5561 4.2601 9.3815 9.3958 9.3696 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 0.5055 -0.8942 0.4603 -0.8484 0.4615 0.4621 0.4321 -0.8107 0.5106 -0.8434 0.4541 0.4314 -0.8125 0.4545 0.4439 0.7399 -0.3815 -0.3958 -0.3696 0.7638 1.6885 0.8122 1.6888 0.7950 0.8096 0.7946 1.8200 0.7572 1.6908 0.8009 0.7953 1.7423 0.7817 0.7841 3.6042 1.0338 1.0164 1.0387 0.7638 1.6885 0.8122 1.6888 0.7950 0.8096 0.7946 1.8200 0.7572 1.6908 0.8009 0.7953 1.7423 0.7817 0.7841 3.6042 1.0338 1.0164 1.0387 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5998 0.1597 0.6643 0.6675 0.2912 0.1464 0.7191 0.7957 0.1414 0.4597 0.7044 0.7292 0.7960 0.7662 0.7840 0.9239 0.9102 0.9894 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 -0.006806555 -705.339366152396 -0.12385 0.22547 0.10162 11.45560 -10.80731 0.64829 5.78173 -5.82651 -0.04477 0.65773 1.67181 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:1.8036,-.0944,.3627;-.3715,1.6428,1.5446;-1.2192,1.22,1.8086;-2.5796,.0987,1.8993;-2.2781,-.5872,1.2887;-.5865,2.195,.7614;-2.6588,-.3379,2.7496;.8624,-.269,.6278;.3805,.5842,1.0531;-.9486,2.6611,-.9181;-.7863,1.8048,-1.3333;-1.8761,2.8488,-1.0737;3.31,-.0901,-.348;3.3327,-.9967,-.6718;3.3089,.459,-1.1368;.089,-1.0545,-.4226;-.9826,-1.6567,.224;-.3819,-.1645,-1.3976;.9602,-1.9703,-.9625; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 561.7726954491 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.030e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 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:1.8036,-.0944,.3627;-.3715,1.6428,1.5446;-1.2192,1.22,1.8086;-2.5796,.0987,1.8993;-2.2781,-.5872,1.2887;-.5865,2.195,.7614;-2.6588,-.3379,2.7496;.8624,-.269,.6278;.3805,.5842,1.0531;-.9486,2.6611,-.9181;-.7863,1.8048,-1.3333;-1.8761,2.8488,-1.0737;3.31,-.0901,-.348;3.3327,-.9967,-.6718;3.3089,.459,-1.1368;.089,-1.0545,-.4226;-.9826,-1.6567,.224;-.3819,-.1645,-1.3976;.9602,-1.9703,-.9625; -705.39999848 561.77269545 -1267.17269393 -2097.68050821 830.50781428 -1406.58375226 701.18375378 2.00601304 40.999972059478 40.999972059478 81.999944118955 -44.217023777698 -3.736858412100 -47.953882189798 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 -681.6637 -681.6419 -681.4479 -531.6165 -531.3589 -530.8846 -530.8587 -530.6914 -192.2782 -35.6215 -34.3529 -34.3048 -31.8393 -31.4334 -30.9917 -30.8796 -30.3825 -17.8421 -17.6755 -17.2952 -16.8776 -16.7619 -16.4839 -15.8723 -15.2718 -14.9839 -13.7517 -13.4325 -13.1011 -12.7815 -12.6925 -12.6170 -12.4150 -12.0622 -11.8236 -11.4918 -11.4076 -11.0847 -10.7055 -10.6102 -10.3871 2.4979 2.9023 3.5082 4.8696 5.2907 5.9004 6.0871 6.9271 7.5604 8.2689 8.4799 8.7557 9.7604 10.3715 11.3780 12.8850 14.1583 14.9624 21.0226 22.2484 22.5445 23.3038 23.6344 24.1079 24.9554 25.1530 25.5712 25.8373 26.0300 26.2797 27.0392 27.4419 28.7148 29.4372 29.7511 30.0319 30.2306 30.6334 30.7948 31.3713 31.8219 32.0703 32.6203 33.1059 33.7276 33.9631 34.1712 34.4360 35.0167 35.2634 35.5565 35.9255 36.7684 37.0656 37.4836 37.6055 39.9968 40.3765 41.0692 41.6017 45.1052 45.7251 45.9236 46.8997 47.1953 47.4618 47.5293 47.6866 47.7252 47.8264 48.0645 48.1546 48.3814 48.7440 48.8583 49.0352 49.3920 49.6021 49.7342 51.8034 52.2242 52.5311 53.6399 53.6677 54.4412 56.2235 59.4124 63.9041 65.9230 66.0749 66.7377 67.0374 68.8155 69.5161 70.1611 71.9412 72.5789 73.0792 74.1131 74.5923 79.6813 81.9910 88.3934 88.9686 89.4649 270.3370 687.4125 688.8223 690.1687 694.4540 698.0452 890.3857 891.3970 899.4531 -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 0.505503 -0.894203 0.460389 -0.848458 0.461594 0.462099 0.432142 -0.810641 0.510570 -0.843438 0.454073 0.431446 -0.812440 0.454512 0.443847 0.739802 -0.381200 -0.395741 -0.369856 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 0.4945 8.8942 0.5396 8.8485 0.5384 0.5379 0.5679 8.8106 0.4894 8.8434 0.5459 0.5686 8.8124 0.5455 0.5562 4.2602 9.3812 9.3957 9.3699 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 0.5055 -0.8942 0.4604 -0.8485 0.4616 0.4621 0.4321 -0.8106 0.5106 -0.8434 0.4541 0.4314 -0.8124 0.4545 0.4438 0.7398 -0.3812 -0.3957 -0.3699 0.7638 1.6885 0.8121 1.6887 0.7949 0.8096 0.7946 1.8200 0.7572 1.6908 0.8009 0.7953 1.7423 0.7818 0.7841 3.6043 1.0342 1.0164 1.0383 0.7638 1.6885 0.8121 1.6887 0.7949 0.8096 0.7946 1.8200 0.7572 1.6908 0.8009 0.7953 1.7423 0.7818 0.7841 3.6043 1.0342 1.0164 1.0383 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5998 0.1598 0.6642 0.6676 0.2912 0.1465 0.7190 0.7957 0.1413 0.4597 0.7046 0.7292 0.7960 0.7662 0.7841 0.9242 0.9102 0.9890 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 -0.006806485 -705.339369093917 -0.12175 0.22185 0.10010 11.46123 -10.80937 0.65186 5.77887 -5.82535 -0.04648 0.66114 1.68047 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:1.8036,-.0944,.3627;-.3715,1.6428,1.5446;-1.2192,1.22,1.8086;-2.5796,.0987,1.8993;-2.2781,-.5872,1.2887;-.5865,2.195,.7614;-2.6588,-.3379,2.7496;.8624,-.269,.6278;.3805,.5842,1.0531;-.9486,2.6611,-.9181;-.7863,1.8048,-1.3333;-1.8761,2.8488,-1.0737;3.31,-.0901,-.348;3.3327,-.9967,-.6718;3.3089,.459,-1.1368;.089,-1.0545,-.4226;-.9826,-1.6567,.224;-.3819,-.1645,-1.3976;.9602,-1.9703,-.9625; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 561.7726954491 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.030e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.8036,-.0944,.3627;-.3715,1.6428,1.5446;-1.2192,1.22,1.8086;-2.5796,.0987,1.8993;-2.2781,-.5872,1.2887;-.5865,2.195,.7614;-2.6588,-.3379,2.7496;.8624,-.269,.6278;.3805,.5842,1.0531;-.9486,2.6611,-.9181;-.7863,1.8048,-1.3333;-1.8761,2.8488,-1.0737;3.31,-.0901,-.348;3.3327,-.9967,-.6718;3.3089,.459,-1.1368;.089,-1.0545,-.4226;-.9826,-1.6567,.224;-.3819,-.1645,-1.3976;.9602,-1.9703,-.9625; -705.39999523 561.77269545 -1267.17269068 -2097.68035117 830.50766049 -1406.58355405 701.18355882 2.00601331 40.999972059478 40.999972059478 81.999944118957 -44.217017903579 -3.736858139337 -47.953876042915 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 -681.6641 -681.6428 -681.4468 -531.6133 -531.3598 -530.8847 -530.8598 -530.6907 -192.2784 -35.6216 -34.3531 -34.3047 -31.8389 -31.4330 -30.9918 -30.8798 -30.3824 -17.8422 -17.6757 -17.2944 -16.8776 -16.7621 -16.4839 -15.8724 -15.2719 -14.9839 -13.7513 -13.4320 -13.1013 -12.7816 -12.6925 -12.6170 -12.4151 -12.0624 -11.8235 -11.4917 -11.4075 -11.0844 -10.7055 -10.6104 -10.3870 2.4981 2.9023 3.5082 4.8700 5.2906 5.9003 6.0870 6.9272 7.5604 8.2689 8.4799 8.7557 9.7604 10.3714 11.3779 12.8849 14.1583 14.9623 21.0226 22.2485 22.5447 23.3037 23.6343 24.1079 24.9553 25.1535 25.5712 25.8374 26.0300 26.2797 27.0394 27.4419 28.7149 29.4372 29.7515 30.0319 30.2307 30.6334 30.7950 31.3713 31.8220 32.0705 32.6202 33.1059 33.7276 33.9631 34.1712 34.4359 35.0166 35.2634 35.5565 35.9256 36.7685 37.0656 37.4836 37.6056 39.9968 40.3764 41.0691 41.6016 45.1052 45.7250 45.9236 46.9004 47.1956 47.4625 47.5293 47.6865 47.7252 47.8264 48.0644 48.1548 48.3814 48.7440 48.8582 49.0352 49.3919 49.6020 49.7343 51.8034 52.2242 52.5311 53.6400 53.6678 54.4413 56.2234 59.4122 63.9048 65.9229 66.0747 66.7377 67.0372 68.8155 69.5160 70.1612 71.9419 72.5788 73.0790 74.1132 74.5923 79.6813 81.9909 88.3932 88.9685 89.4648 270.3368 687.4137 688.8233 690.1681 694.4541 698.0449 890.3851 891.3974 899.4530 -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 0.505503 -0.894192 0.460390 -0.848473 0.461601 0.462094 0.432148 -0.810656 0.510571 -0.843440 0.454073 0.431447 -0.812395 0.454493 0.443829 0.739802 -0.381206 -0.395744 -0.369845 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 0.4945 8.8942 0.5396 8.8485 0.5384 0.5379 0.5679 8.8107 0.4894 8.8434 0.5459 0.5686 8.8124 0.5455 0.5562 4.2602 9.3812 9.3957 9.3698 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 0.5055 -0.8942 0.4604 -0.8485 0.4616 0.4621 0.4321 -0.8107 0.5106 -0.8434 0.4541 0.4314 -0.8124 0.4545 0.4438 0.7398 -0.3812 -0.3957 -0.3698 0.7639 1.6886 0.8121 1.6887 0.7949 0.8096 0.7946 1.8200 0.7572 1.6908 0.8009 0.7953 1.7424 0.7818 0.7841 3.6043 1.0342 1.0164 1.0383 0.7639 1.6886 0.8121 1.6887 0.7949 0.8096 0.7946 1.8200 0.7572 1.6908 0.8009 0.7953 1.7424 0.7818 0.7841 3.6043 1.0342 1.0164 1.0383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5998 0.1598 0.6642 0.6676 0.2912 0.1464 0.7190 0.7957 0.1413 0.4597 0.7045 0.7292 0.7960 0.7662 0.7841 0.9242 0.9102 0.9890 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 -0.006806485 -705.339365843808 -0.12175 0.22190 0.10014 11.46123 -10.80941 0.65182 5.77887 -5.82529 -0.04642 0.66110 1.68039