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:1.7896,.2306,-.4027;-.4775,2.2264,-.2739;-.8163,2.1239,.6436;-2.5092,1.1936,-1.7602;-2.2578,.293,-1.522;-1.254,2.0709,-.8548;-2.4135,1.2407,-2.7132;.8339,.1939,-.6697;.3176,1.1161,-.4956;-1.379,1.3842,2.1557;-.9253,.5328,2.1163;-2.3141,1.1733,2.1186;3.2939,-.2159,.2174;3.3418,-1.1169,-.1176;3.1766,-.3135,1.1664;.1803,-1.0704,-.1244;.9781,-2.126,-.4878;.104,-.9696,1.2721;-1.0931,-1.1424,-.6716; 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 564.3053723073 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 2.003e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7896,.2306,-.4027;-.4775,2.2264,-.2739;-.8163,2.1239,.6436;-2.5092,1.1936,-1.7602;-2.2578,.293,-1.522;-1.254,2.0709,-.8548;-2.4135,1.2407,-2.7132;.8339,.1939,-.6697;.3176,1.1161,-.4956;-1.379,1.3842,2.1557;-.9253,.5328,2.1163;-2.3141,1.1733,2.1186;3.2939,-.2159,.2174;3.3418,-1.1169,-.1176;3.1766,-.3135,1.1664;.1803,-1.0704,-.1244;.9781,-2.126,-.4878;.104,-.9696,1.2721;-1.0931,-1.1424,-.6716; -705.40073673 564.30537231 -1269.70610904 -2102.56890412 832.86279508 -1406.58849215 701.18775542 2.00600835 40.999955809752 40.999955809752 81.999911619503 -44.216220062718 -3.736803005363 -47.953023068081 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 -681.7885 -681.7692 -681.4827 -531.5527 -531.4597 -530.9554 -530.8771 -530.7681 -192.3489 -35.7300 -34.4935 -34.3600 -31.8713 -31.4382 -31.0511 -30.9173 -30.4537 -17.8752 -17.7026 -17.2359 -16.9151 -16.8019 -16.5296 -15.9501 -15.3532 -15.0894 -13.8073 -13.4358 -13.1383 -12.9955 -12.7586 -12.6307 -12.4962 -12.1533 -11.9071 -11.5711 -11.4881 -11.0997 -10.7843 -10.6549 -10.4099 2.5094 2.8510 3.5232 4.9157 5.3015 5.8231 5.9611 6.7698 7.5206 8.2227 8.4433 8.7641 9.5272 10.3334 11.2557 12.8652 13.9836 14.9176 21.0427 22.0809 22.4675 23.0845 23.2523 24.0257 24.9383 25.2580 25.5120 25.9497 26.0947 26.4652 27.2250 27.6342 28.5551 29.3197 29.8384 29.8917 30.3770 30.5722 30.7749 31.2491 31.6160 31.9883 32.6764 33.2690 33.6990 33.8198 34.2085 34.3629 34.5673 35.3194 35.5255 35.7975 36.6297 36.8877 37.4176 37.8241 39.5025 40.3944 40.9929 41.5452 44.9290 45.7531 45.9455 46.8544 47.1406 47.3412 47.4429 47.6681 47.7170 47.8279 47.8760 48.0206 48.2741 48.7227 48.8522 49.0231 49.1786 49.4936 49.6955 51.8485 52.1014 52.5682 53.3076 53.4148 55.2953 56.8403 59.3019 64.0653 65.6768 65.8739 67.0557 67.4426 68.4624 69.3135 69.9813 71.9634 72.4250 72.7886 73.5574 74.2450 79.3875 82.0590 88.5749 88.8022 89.4264 270.3371 687.3840 688.5934 690.0268 694.1635 697.9714 890.4468 891.5273 899.6789 -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 0.503018 -0.892495 0.464415 -0.843981 0.455537 0.460827 0.432886 -0.807454 0.509958 -0.842923 0.458452 0.431785 -0.812587 0.453448 0.446368 0.728178 -0.365077 -0.398109 -0.382247 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 0.4970 8.8925 0.5356 8.8440 0.5445 0.5392 0.5671 8.8075 0.4900 8.8429 0.5415 0.5682 8.8126 0.5466 0.5536 4.2718 9.3651 9.3981 9.3822 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 0.5030 -0.8925 0.4644 -0.8440 0.4555 0.4608 0.4329 -0.8075 0.5100 -0.8429 0.4585 0.4318 -0.8126 0.4534 0.4464 0.7282 -0.3651 -0.3981 -0.3822 0.7648 1.6923 0.8075 1.6914 0.7986 0.8109 0.7941 1.8264 0.7569 1.6953 0.7974 0.7948 1.7437 0.7824 0.7830 3.6238 1.0441 1.0134 1.0319 0.7648 1.6923 0.8075 1.6914 0.7986 0.8109 0.7941 1.8264 0.7569 1.6953 0.7974 0.7948 1.7437 0.7824 0.7830 3.6238 1.0441 1.0134 1.0319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6083 0.1541 0.6642 0.6685 0.2938 0.1426 0.7310 0.1413 0.7950 0.4572 0.7043 0.7240 0.7955 0.7678 0.7809 0.9967 0.9029 0.9295 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 5 3 6 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006923127 -705.340035553250 -1.27240 1.32188 0.04948 12.00921 -11.74952 0.25968 0.09820 -0.13556 -0.03735 0.26698 0.67862 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:1.7883,.2307,-.4019;-.4783,2.2258,-.2748;-.8155,2.1239,.6434;-2.51,1.1936,-1.7622;-2.2581,.2924,-1.5256;-1.2559,2.0693,-.8541;-2.4131,1.2436,-2.7152;.8327,.1933,-.669;.3161,1.1158,-.496;-1.3752,1.3841,2.1568;-.9226,.5322,2.114;-2.3108,1.1743,2.1222;3.2925,-.2144,.2187;3.3439,-1.1161,-.1155;3.1765,-.3116,1.1682;.1794,-1.0713,-.1246;.9768,-2.1268,-.4891;.1037,-.9715,1.2723;-1.0945,-1.1428,-.6712; 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 564.2643528072 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 2.002e-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:1.7883,.2307,-.4019;-.4783,2.2258,-.2748;-.8155,2.1239,.6434;-2.51,1.1936,-1.7622;-2.2581,.2924,-1.5256;-1.2559,2.0693,-.8541;-2.4131,1.2436,-2.7152;.8327,.1933,-.669;.3161,1.1158,-.496;-1.3752,1.3841,2.1568;-.9226,.5322,2.114;-2.3108,1.1743,2.1222;3.2925,-.2144,.2187;3.3439,-1.1161,-.1155;3.1765,-.3116,1.1682;.1794,-1.0713,-.1246;.9768,-2.1268,-.4891;.1037,-.9715,1.2723;-1.0945,-1.1428,-.6712; -705.40073789 564.26435281 -1269.66509070 -2102.49254262 832.82745192 -1406.58576521 701.18502732 2.00601227 40.999957519903 40.999957519903 81.999915039806 -44.215807050932 -3.736769066730 -47.952576117661 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 -681.7872 -681.7661 -681.4798 -531.5577 -531.4572 -530.9581 -530.8793 -530.7699 -192.3475 -35.7259 -34.4900 -34.3564 -31.8700 -31.4365 -31.0491 -30.9153 -30.4545 -17.8737 -17.7019 -17.2326 -16.9152 -16.8013 -16.5295 -15.9478 -15.3496 -15.0862 -13.8076 -13.4359 -13.1350 -12.9936 -12.7562 -12.6284 -12.4962 -12.1510 -11.9058 -11.5688 -11.4860 -11.0993 -10.7840 -10.6548 -10.4111 2.5067 2.8484 3.5200 4.9096 5.2995 5.8213 5.9645 6.7712 7.5203 8.2232 8.4423 8.7656 9.5310 10.3358 11.2610 12.8626 13.9850 14.9168 21.0422 22.0800 22.4642 23.0898 23.2509 24.0257 24.9395 25.2524 25.5113 25.9488 26.0882 26.4595 27.2255 27.6302 28.5613 29.3213 29.8391 29.8926 30.3775 30.5737 30.7781 31.2524 31.6125 31.9860 32.6774 33.2669 33.7002 33.8169 34.2079 34.3653 34.5703 35.3222 35.5255 35.7965 36.6292 36.8864 37.4179 37.8173 39.5008 40.3948 40.9973 41.5499 44.9285 45.7530 45.9471 46.8552 47.1373 47.3434 47.4442 47.6704 47.7170 47.8277 47.8750 48.0187 48.2733 48.7200 48.8524 49.0187 49.1821 49.4933 49.6988 51.8503 52.1016 52.5698 53.3088 53.4206 55.2967 56.8408 59.3094 64.0528 65.6659 65.8834 67.0503 67.4435 68.4596 69.3143 69.9835 71.9449 72.4240 72.7754 73.5659 74.2428 79.4054 82.0642 88.5729 88.7997 89.4257 270.3348 687.3770 688.5910 690.0297 694.1712 697.9781 890.4424 891.5272 899.6762 -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 0.503139 -0.892447 0.464371 -0.843907 0.455576 0.460829 0.432917 -0.807458 0.509914 -0.843091 0.458521 0.431749 -0.812590 0.453438 0.446381 0.728436 -0.365001 -0.398357 -0.382419 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 0.4969 8.8924 0.5356 8.8439 0.5444 0.5392 0.5671 8.8075 0.4901 8.8431 0.5415 0.5683 8.8126 0.5466 0.5536 4.2716 9.3650 9.3984 9.3824 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 0.5031 -0.8924 0.4644 -0.8439 0.4556 0.4608 0.4329 -0.8075 0.5099 -0.8431 0.4585 0.4317 -0.8126 0.4534 0.4464 0.7284 -0.3650 -0.3984 -0.3824 0.7647 1.6923 0.8076 1.6915 0.7986 0.8110 0.7940 1.8264 0.7569 1.6951 0.7974 0.7949 1.7436 0.7823 0.7830 3.6234 1.0442 1.0131 1.0317 0.7647 1.6923 0.8076 1.6915 0.7986 0.8110 0.7940 1.8264 0.7569 1.6951 0.7974 0.7949 1.7436 0.7823 0.7830 3.6234 1.0442 1.0131 1.0317 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6082 0.1539 0.6642 0.6684 0.2940 0.1427 0.7310 0.1414 0.7950 0.4570 0.7045 0.7236 0.7956 0.7680 0.7809 0.9970 0.9023 0.9293 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 5 3 6 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006922122 -705.340052714126 -1.26249 1.31669 0.05420 12.01853 -11.75507 0.26346 0.10014 -0.13775 -0.03762 0.27160 0.69035 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:1.7854,.2295,-.3991;-.4803,2.2241,-.2772;-.8164,2.1237,.6415;-2.5106,1.1944,-1.7667;-2.2602,.2916,-1.534;-1.2585,2.0671,-.8557;-2.4124,1.2501,-2.7194;.8303,.1912,-.6673;.313,1.1144,-.4967;-1.3645,1.3831,2.1582;-.9144,.5299,2.1118;-2.3011,1.1756,2.1321;3.2908,-.2096,.2227;3.3462,-1.1117,-.1107;3.1747,-.3067,1.1723;.1769,-1.0736,-.1252;.9732,-2.1292,-.4915;.1016,-.9762,1.2725;-1.0977,-1.1433,-.6712; 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 564.2079843828 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 2.001e-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 0.016 sec Total time needed 0.024 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:1.7854,.2295,-.3991;-.4803,2.2241,-.2772;-.8164,2.1237,.6415;-2.5106,1.1944,-1.7667;-2.2602,.2916,-1.534;-1.2585,2.0671,-.8557;-2.4124,1.2501,-2.7194;.8303,.1912,-.6673;.313,1.1144,-.4967;-1.3645,1.3831,2.1582;-.9144,.5299,2.1118;-2.3011,1.1756,2.1321;3.2908,-.2096,.2227;3.3462,-1.1117,-.1107;3.1747,-.3067,1.1723;.1769,-1.0736,-.1252;.9732,-2.1292,-.4915;.1016,-.9762,1.2725;-1.0977,-1.1433,-.6712; -705.40071476 564.20798438 -1269.60869914 -2102.38921981 832.78052067 -1406.58271816 701.18200340 2.00601657 40.999960357375 40.999960357375 81.999920714750 -44.215499353409 -3.736756684230 -47.952256037639 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 -681.7791 -681.7600 -681.4744 -531.5606 -531.4521 -530.9605 -530.8754 -530.7707 -192.3425 -35.7171 -34.4808 -34.3501 -31.8677 -31.4363 -31.0476 -30.9113 -30.4532 -17.8696 -17.6994 -17.2314 -16.9156 -16.7999 -16.5312 -15.9426 -15.3418 -15.0794 -13.8065 -13.4361 -13.1289 -12.9886 -12.7511 -12.6228 -12.4929 -12.1449 -11.9010 -11.5634 -11.4821 -11.0989 -10.7837 -10.6536 -10.4099 2.5052 2.8482 3.5157 4.9037 5.3001 5.8203 5.9743 6.7747 7.5234 8.2267 8.4417 8.7706 9.5351 10.3420 11.2723 12.8584 13.9856 14.9185 21.0408 22.0806 22.4611 23.0987 23.2504 24.0305 24.9350 25.2505 25.5130 25.9482 26.0806 26.4533 27.2261 27.6236 28.5656 29.3261 29.8420 29.8977 30.3797 30.5813 30.7868 31.2578 31.6056 31.9864 32.6857 33.2610 33.7055 33.8145 34.2025 34.3746 34.5772 35.3288 35.5277 35.7951 36.6298 36.8880 37.4189 37.8047 39.4992 40.3977 41.0051 41.5627 44.9296 45.7569 45.9520 46.8566 47.1338 47.3459 47.4456 47.6729 47.7186 47.8298 47.8738 48.0198 48.2722 48.7212 48.8569 49.0090 49.1871 49.4875 49.7060 51.8477 52.1058 52.5748 53.3134 53.4266 55.2981 56.8311 59.3310 64.0441 65.6443 65.9089 67.0443 67.4532 68.4611 69.3241 69.9932 71.9309 72.4199 72.7616 73.5807 74.2567 79.4405 82.0768 88.5646 88.7995 89.4269 270.3356 687.3771 688.5922 690.0360 694.1809 697.9929 890.4357 891.5280 899.6711 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 0.503165 -0.892487 0.464407 -0.843685 0.455673 0.460936 0.432955 -0.807419 0.509939 -0.843447 0.458696 0.431665 -0.812424 0.453358 0.446371 0.728666 -0.364769 -0.398879 -0.382721 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 0.4968 8.8925 0.5356 8.8437 0.5443 0.5391 0.5670 8.8074 0.4901 8.8434 0.5413 0.5683 8.8124 0.5466 0.5536 4.2713 9.3648 9.3989 9.3827 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 0.5032 -0.8925 0.4644 -0.8437 0.4557 0.4609 0.4330 -0.8074 0.5099 -0.8434 0.4587 0.4317 -0.8124 0.4534 0.4464 0.7287 -0.3648 -0.3989 -0.3827 0.7647 1.6923 0.8076 1.6918 0.7984 0.8109 0.7940 1.8263 0.7568 1.6947 0.7974 0.7949 1.7437 0.7822 0.7829 3.6231 1.0445 1.0125 1.0312 0.7647 1.6923 0.8076 1.6918 0.7984 0.8109 0.7940 1.8263 0.7568 1.6947 0.7974 0.7949 1.7437 0.7822 0.7829 3.6231 1.0445 1.0125 1.0312 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6082 0.1539 0.6641 0.6680 0.2946 0.1429 0.7312 0.1417 0.7949 0.4563 0.7052 0.7229 0.7957 0.7682 0.7809 0.9976 0.9009 0.9292 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 5 3 6 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006919639 -705.340056684286 -1.24092 1.29667 0.05574 12.04133 -11.76892 0.27241 0.10659 -0.14347 -0.03689 0.28049 0.71296 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:1.7854,.2295,-.3991;-.4803,2.2241,-.2772;-.8164,2.1237,.6415;-2.5106,1.1944,-1.7667;-2.2602,.2916,-1.534;-1.2585,2.0671,-.8557;-2.4124,1.2501,-2.7194;.8303,.1912,-.6673;.313,1.1144,-.4967;-1.3645,1.3831,2.1582;-.9144,.5299,2.1118;-2.3011,1.1756,2.1321;3.2908,-.2096,.2227;3.3462,-1.1117,-.1107;3.1747,-.3067,1.1723;.1769,-1.0736,-.1252;.9732,-2.1292,-.4915;.1016,-.9762,1.2725;-1.0977,-1.1433,-.6712; 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 564.2079843828 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 2.001e-02 Time for diagonalization 0.011 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 0.021 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:1.7854,.2295,-.3991;-.4803,2.2241,-.2772;-.8164,2.1237,.6415;-2.5106,1.1944,-1.7667;-2.2602,.2916,-1.534;-1.2585,2.0671,-.8557;-2.4124,1.2501,-2.7194;.8303,.1912,-.6673;.313,1.1144,-.4967;-1.3645,1.3831,2.1582;-.9144,.5299,2.1118;-2.3011,1.1756,2.1321;3.2908,-.2096,.2227;3.3462,-1.1117,-.1107;3.1747,-.3067,1.1723;.1769,-1.0736,-.1252;.9732,-2.1292,-.4915;.1016,-.9762,1.2725;-1.0977,-1.1433,-.6712; -705.40071208 564.20798438 -1269.60869646 -2102.38910034 832.78040388 -1406.58255268 701.18184060 2.00601680 40.999960357533 40.999960357533 81.999920715066 -44.215494568503 -3.736756496999 -47.952251065501 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 -681.7787 -681.7602 -681.4746 -531.5597 -531.4522 -530.9603 -530.8748 -530.7711 -192.3426 -35.7171 -34.4808 -34.3502 -31.8677 -31.4361 -31.0476 -30.9111 -30.4533 -17.8697 -17.6994 -17.2311 -16.9155 -16.7999 -16.5312 -15.9426 -15.3419 -15.0795 -13.8065 -13.4360 -13.1289 -12.9885 -12.7511 -12.6228 -12.4930 -12.1448 -11.9010 -11.5634 -11.4822 -11.0987 -10.7837 -10.6535 -10.4100 2.5053 2.8482 3.5158 4.9038 5.3001 5.8203 5.9743 6.7747 7.5233 8.2267 8.4417 8.7706 9.5351 10.3419 11.2722 12.8583 13.9855 14.9184 21.0407 22.0805 22.4612 23.0987 23.2504 24.0305 24.9350 25.2506 25.5131 25.9483 26.0806 26.4533 27.2262 27.6237 28.5656 29.3261 29.8420 29.8978 30.3797 30.5813 30.7869 31.2579 31.6056 31.9864 32.6857 33.2610 33.7055 33.8145 34.2025 34.3745 34.5772 35.3288 35.5277 35.7950 36.6298 36.8880 37.4188 37.8047 39.4992 40.3977 41.0051 41.5627 44.9296 45.7569 45.9519 46.8568 47.1338 47.3460 47.4457 47.6729 47.7186 47.8299 47.8739 48.0198 48.2723 48.7212 48.8568 49.0090 49.1870 49.4876 49.7061 51.8477 52.1058 52.5748 53.3134 53.4266 55.2981 56.8310 59.3309 64.0443 65.6443 65.9090 67.0442 67.4531 68.4611 69.3241 69.9931 71.9311 72.4200 72.7617 73.5806 74.2566 79.4404 82.0767 88.5645 88.7995 89.4268 270.3355 687.3775 688.5927 690.0364 694.1808 697.9927 890.4356 891.5281 899.6711 -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 0.503164 -0.892493 0.464408 -0.843681 0.455670 0.460938 0.432954 -0.807421 0.509940 -0.843439 0.458692 0.431662 -0.812412 0.453353 0.446366 0.728663 -0.364769 -0.398881 -0.382717 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 0.4968 8.8925 0.5356 8.8437 0.5443 0.5391 0.5670 8.8074 0.4901 8.8434 0.5413 0.5683 8.8124 0.5466 0.5536 4.2713 9.3648 9.3989 9.3827 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 0.5032 -0.8925 0.4644 -0.8437 0.4557 0.4609 0.4330 -0.8074 0.5099 -0.8434 0.4587 0.4317 -0.8124 0.4534 0.4464 0.7287 -0.3648 -0.3989 -0.3827 0.7647 1.6923 0.8076 1.6919 0.7984 0.8109 0.7940 1.8263 0.7568 1.6947 0.7974 0.7949 1.7437 0.7823 0.7830 3.6231 1.0445 1.0125 1.0312 0.7647 1.6923 0.8076 1.6919 0.7984 0.8109 0.7940 1.8263 0.7568 1.6947 0.7974 0.7949 1.7437 0.7823 0.7830 3.6231 1.0445 1.0125 1.0312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6082 0.1539 0.6641 0.6680 0.2946 0.1429 0.7312 0.1417 0.7949 0.4563 0.7052 0.7229 0.7957 0.7682 0.7809 0.9976 0.9009 0.9292 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 5 3 6 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006919639 -705.340054000509 -1.24092 1.29666 0.05574 12.04133 -11.76890 0.27243 0.10659 -0.14348 -0.03689 0.28051 0.71299