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:-.8363,1.1418,-.0945;2.1523,1.8097,.3117;2.8503,1.1885,-.0074;-3.7464,-.1702,-.5042;-3.0509,-.838,-.4397;2.2322,1.8167,1.2695;-4.0163,-.1618,-1.4249;.0003,.6124,-.3369;.8361,1.141,-.0903;-2.1518,1.8154,.3012;-2.2333,1.8305,1.2585;-2.8502,1.1925,-.014;3.7455,-.1727,-.5062;3.0501,-.8404,-.4394;4.0083,-.1609,-1.4292;-.0003,-.8335,.1844;1.1436,-1.4323,-.3199;-.003,-.8187,1.5594;-1.1415,-1.4333,-.3249; 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 552.0335881929 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 2.059e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.8363,1.1418,-.0945;2.1523,1.8097,.3117;2.8503,1.1885,-.0074;-3.7464,-.1702,-.5042;-3.0509,-.838,-.4397;2.2322,1.8167,1.2695;-4.0163,-.1618,-1.4249;.0003,.6124,-.3369;.8361,1.141,-.0903;-2.1518,1.8154,.3012;-2.2333,1.8305,1.2585;-2.8502,1.1925,-.014;3.7455,-.1727,-.5062;3.0501,-.8404,-.4394;4.0083,-.1609,-1.4292;-.0003,-.8335,.1844;1.1436,-1.4323,-.3199;-.003,-.8187,1.5594;-1.1415,-1.4333,-.3249; -705.40214178 552.03358819 -1257.43572998 -2078.29195948 820.85622951 -1406.60434468 701.20220290 2.00598963 41.000019946437 41.000019946437 82.000039892874 -44.220320571130 -3.737341265362 -47.957661836492 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 -681.6319 -681.6300 -681.2769 -531.3865 -531.0113 -531.0062 -530.9694 -530.9690 -192.2094 -35.6049 -34.3924 -34.1777 -31.7464 -31.2272 -31.0969 -30.7561 -30.5765 -17.7604 -17.6712 -17.0105 -16.9859 -16.7361 -16.6853 -15.8300 -15.1778 -15.0613 -13.7442 -13.3791 -13.0489 -12.6921 -12.6727 -12.6211 -12.3197 -12.0563 -11.8557 -11.3563 -11.2699 -10.8248 -10.8033 -10.6625 -10.5938 2.6672 2.9405 3.7928 4.0480 5.4647 5.8925 6.5835 7.5393 7.8261 8.0845 8.2932 8.9227 9.7533 10.2909 11.0110 13.3884 13.7730 15.1186 21.8067 21.9004 22.4137 23.5469 23.5952 24.2136 24.7124 24.8335 25.7110 25.8324 26.0570 26.3196 26.9271 27.8892 28.4544 29.3041 30.0194 30.0397 30.9517 31.0692 31.4579 32.0068 32.1188 32.2604 32.5009 32.8747 33.4684 33.5925 33.8143 34.4323 34.5633 35.2407 35.6399 35.8764 36.5876 37.0132 37.5715 37.6453 39.2527 40.5463 40.7145 42.1149 45.3488 45.8203 46.2792 47.2005 47.2553 47.6019 47.6251 47.6735 47.7152 47.9220 47.9278 48.3040 48.5466 48.7493 48.7674 49.0455 49.1177 49.3759 49.5849 51.9258 52.0802 52.6716 53.0568 53.5077 54.2076 56.3275 59.0850 65.6336 65.7975 66.8685 67.4061 67.8891 67.9163 69.5308 69.8511 72.6748 72.7641 73.9968 74.0219 75.4588 78.9294 81.5427 88.7779 89.1269 89.1535 270.4468 687.3081 688.6556 692.6838 694.1506 697.8086 890.8880 891.1062 899.5799 -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 0.509692 -0.861171 0.467172 -0.843444 0.462621 0.437336 0.434782 -0.813544 0.509678 -0.861227 0.437300 0.467233 -0.843436 0.462594 0.434667 0.729027 -0.381473 -0.366340 -0.381466 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 0.4903 8.8612 0.5328 8.8434 0.5374 0.5627 0.5652 8.8135 0.4903 8.8612 0.5627 0.5328 8.8434 0.5374 0.5653 4.2710 9.3815 9.3663 9.3815 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 0.5097 -0.8612 0.4672 -0.8434 0.4626 0.4373 0.4348 -0.8135 0.5097 -0.8612 0.4373 0.4672 -0.8434 0.4626 0.4347 0.7290 -0.3815 -0.3663 -0.3815 0.7641 1.7004 0.8054 1.6999 0.7931 0.7902 0.7925 1.8194 0.7640 1.7003 0.7902 0.8053 1.7000 0.7932 0.7926 3.6195 1.0298 1.0469 1.0298 0.7641 1.7004 0.8054 1.6999 0.7931 0.7902 0.7925 1.8194 0.7640 1.7003 0.7902 0.8053 1.7000 0.7932 0.7926 3.6195 1.0298 1.0469 1.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5397 0.2179 0.6453 0.7891 0.2177 0.1598 0.7218 0.7929 0.1598 0.5399 0.6863 0.7891 0.6452 0.7217 0.7930 0.9248 1.0107 0.9251 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006570721 -705.341887121977 -0.00707 -0.00163 -0.00870 10.40874 -9.60258 0.80616 -2.55417 2.02678 -0.52740 0.96339 2.44874 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:-.836,1.1411,-.0925;2.1528,1.8101,.3128;2.8507,1.1875,-.0034;-3.7427,-.1739,-.5029;-3.0461,-.8404,-.4392;2.2376,1.8263,1.2697;-4.0069,-.1619,-1.425;.0004,.6122,-.3379;.8364,1.1402,-.0888;-2.1524,1.8154,.3022;-2.2387,1.8403,1.2587;-2.8509,1.1915,-.0098;3.7416,-.1764,-.5049;3.0448,-.8425,-.4391;3.999,-.1612,-1.429;-.0003,-.8335,.1803;1.1435,-1.435,-.3242;-.003,-.8173,1.5554;-1.1414,-1.4358,-.3292; 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 552.0841576466 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 2.067e-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:-.836,1.1411,-.0925;2.1528,1.8101,.3128;2.8507,1.1875,-.0034;-3.7427,-.1739,-.5029;-3.0461,-.8404,-.4392;2.2376,1.8263,1.2697;-4.0069,-.1619,-1.425;.0004,.6122,-.3379;.8364,1.1402,-.0888;-2.1524,1.8154,.3022;-2.2387,1.8403,1.2587;-2.8509,1.1915,-.0098;3.7416,-.1764,-.5049;3.0448,-.8425,-.4391;3.999,-.1612,-1.429;-.0003,-.8335,.1803;1.1435,-1.435,-.3242;-.003,-.8173,1.5554;-1.1414,-1.4358,-.3292; -705.40222837 552.08415765 -1257.48638601 -2078.39076157 820.90437555 -1406.60271997 701.20049161 2.00599220 41.000021258524 41.000021258524 82.000042517047 -44.220219436295 -3.737328154215 -47.957547590510 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 -681.6333 -681.6311 -681.2765 -531.4009 -531.0036 -530.9977 -530.9708 -530.9699 -192.2162 -35.5989 -34.3848 -34.1775 -31.7538 -31.2283 -31.0980 -30.7581 -30.5833 -17.7686 -17.6762 -17.0046 -16.9784 -16.7395 -16.6850 -15.8288 -15.1773 -15.0542 -13.7495 -13.3765 -13.0557 -12.6948 -12.6712 -12.6193 -12.3244 -12.0585 -11.8514 -11.3569 -11.2704 -10.8250 -10.8057 -10.6617 -10.5967 2.6710 2.9473 3.7981 4.0473 5.4717 5.9068 6.5808 7.5386 7.8252 8.0751 8.3046 8.9176 9.7345 10.2926 11.0206 13.3761 13.7514 15.1012 21.7961 21.9126 22.4293 23.5511 23.5997 24.2047 24.7104 24.8283 25.7010 25.8444 26.0760 26.3370 26.9343 27.8924 28.4536 29.2950 30.0299 30.0539 30.9483 31.0666 31.4518 32.0202 32.1399 32.2548 32.4870 32.8621 33.4595 33.5889 33.8042 34.4334 34.5537 35.2348 35.6462 35.8849 36.5903 37.0116 37.5571 37.6502 39.2710 40.5620 40.7193 42.0858 45.3439 45.7911 46.2810 47.1944 47.2417 47.5978 47.6190 47.6709 47.7201 47.9034 47.9177 48.3103 48.5423 48.7445 48.7829 49.0425 49.0951 49.3725 49.5960 51.9490 52.0655 52.6694 53.0704 53.4870 54.2064 56.3291 59.1108 65.6647 65.8350 66.8577 67.3859 67.9183 67.9241 69.4994 69.8389 72.7057 72.7913 73.9809 74.0033 75.4265 78.8829 81.5574 88.7657 89.0968 89.1229 270.4273 687.3185 688.6776 692.6809 694.1456 697.7969 890.8632 891.0907 899.5597 -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 0.509987 -0.861349 0.467077 -0.843504 0.462713 0.437388 0.434576 -0.812762 0.509943 -0.861420 0.437330 0.467155 -0.843527 0.462687 0.434470 0.729998 -0.382217 -0.366368 -0.382176 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4900 8.8613 0.5329 8.8435 0.5373 0.5626 0.5654 8.8128 0.4901 8.8614 0.5627 0.5328 8.8435 0.5373 0.5655 4.2700 9.3822 9.3664 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 0.5100 -0.8613 0.4671 -0.8435 0.4627 0.4374 0.4346 -0.8128 0.5099 -0.8614 0.4373 0.4672 -0.8435 0.4627 0.4345 0.7300 -0.3822 -0.3664 -0.3822 0.7637 1.7001 0.8055 1.6999 0.7932 0.7902 0.7926 1.8207 0.7637 1.6999 0.7902 0.8054 1.6999 0.7933 0.7927 3.6183 1.0291 1.0468 1.0291 0.7637 1.7001 0.8055 1.6999 0.7932 0.7902 0.7926 1.8207 0.7637 1.6999 0.7902 0.8054 1.6999 0.7933 0.7927 3.6183 1.0291 1.0468 1.0291 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5397 0.2176 0.6453 0.7891 0.2175 0.1599 0.7213 0.7931 0.1599 0.5398 0.6878 0.7891 0.6452 0.7211 0.7932 0.9233 1.0107 0.9237 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006571590 -705.341931986596 -0.00737 -0.00133 -0.00870 10.42924 -9.59931 0.82993 -2.51921 2.00213 -0.51708 0.97788 2.48556 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:-.8355,1.1405,-.088;2.153,1.8123,.3139;2.8484,1.1853,.0016;-3.734,-.181,-.5002;-3.034,-.8438,-.4347;2.2463,1.8442,1.2694;-3.9861,-.1648,-1.4257;.0006,.6126,-.3386;.8361,1.1395,-.0837;-2.1523,1.8172,.3038;-2.2475,1.8577,1.2589;-2.8482,1.189,-.0047;3.7322,-.1835,-.5023;3.0319,-.8459,-.4349;3.9785,-.1644,-1.4292;-.0003,-.833,.1733;1.1432,-1.4368,-.3342;-.0033,-.8207,1.5485;-1.1405,-1.4376,-.34; 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 552.2969109532 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 2.079e-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 0.023 sec Total time needed 0.029 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:-.8355,1.1405,-.088;2.153,1.8123,.3139;2.8484,1.1853,.0016;-3.734,-.181,-.5002;-3.034,-.8438,-.4347;2.2463,1.8442,1.2694;-3.9861,-.1648,-1.4257;.0006,.6126,-.3386;.8361,1.1395,-.0837;-2.1523,1.8172,.3038;-2.2475,1.8577,1.2589;-2.8482,1.189,-.0047;3.7322,-.1835,-.5023;3.0319,-.8459,-.4349;3.9785,-.1644,-1.4292;-.0003,-.833,.1733;1.1432,-1.4368,-.3342;-.0033,-.8207,1.5485;-1.1405,-1.4376,-.34; -705.40244348 552.29691095 -1257.69935443 -2078.80208765 821.10273321 -1406.59892573 701.19648224 2.00599826 41.000025412882 41.000025412882 82.000050825765 -44.219675938423 -3.737349340743 -47.957025279167 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 -681.6402 -681.6381 -681.2882 -531.4290 -530.9950 -530.9873 -530.9805 -530.9794 -192.2326 -35.5987 -34.3794 -34.1879 -31.7734 -31.2277 -31.0966 -30.7587 -30.5936 -17.7884 -17.6938 -16.9959 -16.9655 -16.7457 -16.6823 -15.8342 -15.1846 -15.0498 -13.7566 -13.3720 -13.0713 -12.7044 -12.6726 -12.6223 -12.3354 -12.0699 -11.8472 -11.3663 -11.2827 -10.8254 -10.8126 -10.6623 -10.6033 2.6725 2.9548 3.8019 4.0404 5.4836 5.9320 6.5775 7.5306 7.8254 8.0621 8.3195 8.9111 9.7021 10.2916 11.0328 13.3603 13.7144 15.0701 21.7738 21.9273 22.4511 23.5532 23.6098 24.1838 24.6959 24.8123 25.6864 25.8603 26.0916 26.3538 26.9462 27.8913 28.4425 29.2764 30.0489 30.0709 30.9560 31.0689 31.4447 32.0323 32.1744 32.2390 32.4615 32.8345 33.4359 33.5856 33.7981 34.4269 34.5373 35.2140 35.6580 35.9001 36.5804 37.0107 37.5268 37.6584 39.3172 40.5927 40.7342 42.0504 45.3153 45.7433 46.2916 47.1811 47.2182 47.5911 47.6138 47.6681 47.7263 47.8823 47.9031 48.3249 48.5324 48.7539 48.7707 49.0379 49.0608 49.3659 49.6176 51.9892 52.0485 52.6639 53.0997 53.4338 54.2063 56.3106 59.1584 65.7179 65.9051 66.8100 67.3606 67.9368 67.9587 69.4505 69.8031 72.7516 72.8415 73.9573 73.9809 75.3766 78.8172 81.5800 88.7277 89.0111 89.1262 270.3957 687.3364 688.7193 692.6937 694.1606 697.7870 890.8203 891.0609 899.5165 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 0.510311 -0.861618 0.466920 -0.843746 0.462973 0.437441 0.434263 -0.811264 0.510250 -0.861704 0.437395 0.466964 -0.843875 0.462991 0.434163 0.731233 -0.383357 -0.366077 -0.383262 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 0.4897 8.8616 0.5331 8.8437 0.5370 0.5626 0.5657 8.8113 0.4898 8.8617 0.5626 0.5330 8.8439 0.5370 0.5658 4.2688 9.3834 9.3661 9.3833 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 0.5103 -0.8616 0.4669 -0.8437 0.4630 0.4374 0.4343 -0.8113 0.5102 -0.8617 0.4374 0.4670 -0.8439 0.4630 0.4342 0.7312 -0.3834 -0.3661 -0.3833 0.7634 1.6996 0.8057 1.7000 0.7934 0.7902 0.7927 1.8230 0.7634 1.6994 0.7902 0.8056 1.6999 0.7935 0.7928 3.6167 1.0280 1.0473 1.0280 0.7634 1.6996 0.8057 1.7000 0.7934 0.7902 0.7927 1.8230 0.7634 1.6994 0.7902 0.8056 1.6999 0.7935 0.7928 3.6167 1.0280 1.0473 1.0280 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5393 0.2175 0.6450 0.7891 0.2175 0.1605 0.7200 0.7935 0.1605 0.5393 0.6909 0.7891 0.6450 0.7197 0.7936 0.9204 1.0112 0.9209 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006577534 -705.341985988757 -0.00747 -0.00109 -0.00856 10.46044 -9.59601 0.86443 -2.44533 1.95337 -0.49196 0.99465 2.52821 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:-.8345,1.1412,-.0821;2.1523,1.8146,.3142;2.8456,1.1823,.0074;-3.7209,-.1886,-.4975;-3.0174,-.8478,-.4269;2.2523,1.8645,1.2684;-3.9593,-.1696,-1.4269;.0008,.6137,-.3372;.8359,1.1401,-.0791;-2.1517,1.8193,.3042;-2.2531,1.8777,1.2578;-2.8458,1.1859,.0018;3.7187,-.1912,-.4994;3.0141,-.8491,-.4271;3.9519,-.1697,-1.4299;-.0002,-.8332,.1655;1.1427,-1.4364,-.347;-.0035,-.83,1.5403;-1.1394,-1.4371,-.3535; 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 552.7720562093 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 2.082e-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:-.8345,1.1412,-.0821;2.1523,1.8146,.3142;2.8456,1.1823,.0074;-3.7209,-.1886,-.4975;-3.0174,-.8478,-.4269;2.2523,1.8645,1.2684;-3.9593,-.1696,-1.4269;.0008,.6137,-.3372;.8359,1.1401,-.0791;-2.1517,1.8193,.3042;-2.2531,1.8777,1.2578;-2.8458,1.1859,.0018;3.7187,-.1912,-.4994;3.0141,-.8491,-.4271;3.9519,-.1697,-1.4299;-.0002,-.8332,.1655;1.1427,-1.4364,-.347;-.0035,-.83,1.5403;-1.1394,-1.4371,-.3535; -705.40274459 552.77205621 -1258.17480080 -2079.73516056 821.56035977 -1406.59603701 701.19329242 2.00600327 41.000031982512 41.000031982512 82.000063965023 -44.219349272842 -3.737536309977 -47.956885582819 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 -681.6574 -681.6539 -681.3002 -531.4459 -530.9843 -530.9839 -530.9802 -530.9730 -192.2482 -35.6113 -34.3889 -34.2045 -31.7879 -31.2223 -31.0883 -30.7516 -30.5950 -17.8047 -17.7181 -16.9887 -16.9529 -16.7503 -16.6773 -15.8449 -15.1979 -15.0582 -13.7607 -13.3636 -13.0840 -12.7164 -12.6783 -12.6317 -12.3400 -12.0866 -11.8463 -11.3815 -11.2942 -10.8225 -10.8160 -10.6563 -10.6029 2.6760 2.9647 3.8062 4.0337 5.5005 5.9645 6.5846 7.5239 7.8318 8.0529 8.3334 8.9195 9.6882 10.2975 11.0379 13.3551 13.6938 15.0503 21.7514 21.9403 22.4699 23.5551 23.6243 24.1653 24.6632 24.7772 25.6748 25.8739 26.0920 26.3594 26.9543 27.8780 28.4240 29.2644 30.0689 30.0880 30.9823 31.0705 31.4477 32.0364 32.2178 32.2292 32.4484 32.8117 33.4125 33.5886 33.8057 34.4106 34.5259 35.1864 35.6706 35.9095 36.5668 37.0129 37.5012 37.6632 39.3882 40.6216 40.7677 42.0370 45.2859 45.7128 46.3087 47.1662 47.1960 47.5871 47.6167 47.6668 47.7392 47.8784 47.8940 48.3499 48.5303 48.7574 48.7841 49.0397 49.0440 49.3621 49.6470 52.0252 52.0444 52.6515 53.1379 53.3749 54.2053 56.2847 59.1951 65.7763 65.9866 66.7603 67.3654 67.9698 68.0068 69.4163 69.7644 72.8034 72.9044 73.9413 73.9745 75.3819 78.8103 81.6042 88.6977 88.9640 89.1341 270.3832 687.3697 688.7796 692.7171 694.1905 697.7901 890.7951 891.0343 899.4851 -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 0.510548 -0.861961 0.466837 -0.844222 0.463459 0.437365 0.433983 -0.810345 0.510484 -0.862004 0.437274 0.466899 -0.844446 0.463515 0.433877 0.731883 -0.384013 -0.365282 -0.383851 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4895 8.8620 0.5332 8.8442 0.5365 0.5626 0.5660 8.8103 0.4895 8.8620 0.5627 0.5331 8.8444 0.5365 0.5661 4.2681 9.3840 9.3653 9.3839 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5105 -0.8620 0.4668 -0.8442 0.4635 0.4374 0.4340 -0.8103 0.5105 -0.8620 0.4373 0.4669 -0.8444 0.4635 0.4339 0.7319 -0.3840 -0.3653 -0.3839 0.7631 1.6989 0.8059 1.6999 0.7935 0.7903 0.7929 1.8241 0.7632 1.6987 0.7904 0.8057 1.6997 0.7936 0.7930 3.6155 1.0275 1.0486 1.0276 0.7631 1.6989 0.8059 1.6999 0.7935 0.7903 0.7929 1.8241 0.7632 1.6987 0.7904 0.8057 1.6997 0.7936 0.7930 3.6155 1.0275 1.0486 1.0276 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5387 0.2177 0.6442 0.7892 0.2179 0.1614 0.7181 0.7938 0.1613 0.5387 0.6933 0.7892 0.6443 0.7175 0.7939 0.9175 1.0125 0.9184 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006588849 -705.342016312081 -0.00824 -0.00059 -0.00883 10.49638 -9.59944 0.89694 -2.35329 1.89425 -0.45904 1.00762 2.56117 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:-.8351,1.1422,-.0821;2.1516,1.8159,.3132;2.8438,1.1813,.0075;-3.7151,-.1903,-.4955;-3.0093,-.8471,-.4222;2.2517,1.8697,1.2667;-3.9494,-.1715,-1.4257;.0008,.6147,-.3349;.8356,1.1416,-.0771;-2.1507,1.8206,.3042;-2.2523,1.8817,1.257;-2.8432,1.1849,.0018;3.7127,-.1929,-.4975;3.0061,-.8488,-.422;3.9418,-.1722,-1.429;-.0002,-.8344,.1627;1.1426,-1.4351,-.3514;-.0046,-.8371,1.5371;-1.1384,-1.4364,-.3595; 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 553.0654690786 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 2.076e-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:-.8351,1.1422,-.0821;2.1516,1.8159,.3132;2.8438,1.1813,.0075;-3.7151,-.1903,-.4955;-3.0093,-.8471,-.4222;2.2517,1.8697,1.2667;-3.9494,-.1715,-1.4257;.0008,.6147,-.3349;.8356,1.1416,-.0771;-2.1507,1.8206,.3042;-2.2523,1.8817,1.257;-2.8432,1.1849,.0018;3.7127,-.1929,-.4975;3.0061,-.8488,-.422;3.9418,-.1722,-1.429;-.0002,-.8344,.1627;1.1426,-1.4351,-.3514;-.0046,-.8371,1.5371;-1.1384,-1.4364,-.3595; -705.40287802 553.06546908 -1258.46834710 -2080.30855029 821.84020320 -1406.60223349 701.19935547 2.00599476 41.000034057410 41.000034057410 82.000068114820 -44.220146331066 -3.737754608146 -47.957900939212 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 -681.6667 -681.6639 -681.3065 -531.4424 -530.9856 -530.9850 -530.9806 -530.9714 -192.2528 -35.6260 -34.4036 -34.2140 -31.7883 -31.2250 -31.0884 -30.7519 -30.5946 -17.8097 -17.7284 -16.9947 -16.9573 -16.7578 -16.6813 -15.8535 -15.2073 -15.0716 -13.7621 -13.3633 -13.0862 -12.7239 -12.6849 -12.6411 -12.3403 -12.0961 -11.8509 -11.3899 -11.2972 -10.8224 -10.8160 -10.6561 -10.6033 2.6790 2.9695 3.8110 4.0376 5.5077 5.9769 6.5913 7.5243 7.8396 8.0540 8.3362 8.9321 9.6983 10.3006 11.0310 13.3608 13.7050 15.0561 21.7388 21.9407 22.4658 23.5552 23.6293 24.1700 24.6462 24.7569 25.6745 25.8735 26.0831 26.3479 26.9547 27.8724 28.4115 29.2681 30.0765 30.0903 31.0033 31.0804 31.4536 32.0449 32.2292 32.2353 32.4482 32.8049 33.4041 33.5884 33.8156 34.3972 34.5208 35.1763 35.6729 35.9044 36.5590 37.0150 37.4988 37.6626 39.4284 40.6315 40.7884 42.0497 45.2793 45.7232 46.3296 47.1631 47.1879 47.5815 47.6166 47.6611 47.7399 47.8854 47.8893 48.3576 48.5321 48.7547 48.7927 49.0418 49.0574 49.3629 49.6573 52.0285 52.0513 52.6424 53.1512 53.3470 54.1989 56.2730 59.1855 65.8078 66.0265 66.7464 67.3852 67.9884 68.0288 69.4208 69.7539 72.8327 72.9446 73.9626 74.0045 75.4197 78.8528 81.6019 88.7050 88.9754 89.1454 270.3910 687.3875 688.8097 692.7408 694.2145 697.7968 890.8018 891.0365 899.4871 -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 0.510490 -0.862211 0.466885 -0.844512 0.463743 0.437367 0.434022 -0.811008 0.510435 -0.862297 0.437364 0.466879 -0.844811 0.463845 0.433910 0.731684 -0.383569 -0.364790 -0.383426 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4895 8.8622 0.5331 8.8445 0.5363 0.5626 0.5660 8.8110 0.4896 8.8623 0.5626 0.5331 8.8448 0.5362 0.5661 4.2683 9.3836 9.3648 9.3834 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5105 -0.8622 0.4669 -0.8445 0.4637 0.4374 0.4340 -0.8110 0.5104 -0.8623 0.4374 0.4669 -0.8448 0.4638 0.4339 0.7317 -0.3836 -0.3648 -0.3834 0.7632 1.6985 0.8059 1.6999 0.7934 0.7903 0.7929 1.8229 0.7632 1.6983 0.7903 0.8058 1.6997 0.7935 0.7930 3.6155 1.0282 1.0492 1.0283 0.7632 1.6985 0.8059 1.6999 0.7934 0.7903 0.7929 1.8229 0.7632 1.6983 0.7903 0.8058 1.6997 0.7935 0.7930 3.6155 1.0282 1.0492 1.0283 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5384 0.2182 0.6435 0.7891 0.2183 0.1621 0.7171 0.7937 0.1619 0.5383 0.6929 0.7891 0.6436 0.7165 0.7938 0.9173 1.0132 0.9182 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006596277 -705.342026483754 -0.00804 -0.00094 -0.00898 10.51181 -9.61175 0.90006 -2.32033 1.87032 -0.45001 1.00632 2.55787 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:-.8348,1.143,-.0791;2.151,1.8169,.3118;2.843,1.181,.008;-3.7095,-.1913,-.4936;-3.0031,-.8473,-.419;2.2502,1.8743,1.2653;-3.9428,-.1729,-1.424;.0008,.615,-.3325;.8365,1.142,-.0771;-2.1505,1.8214,.3022;-2.2503,1.8873,1.2551;-2.8438,1.1845,.0035;3.7071,-.1938,-.4953;2.9994,-.8483,-.4183;3.935,-.1738,-1.4271;-.0001,-.8364,.16;1.1424,-1.4348,-.356;-.0046,-.8439,1.5342;-1.1376,-1.4361,-.3648; 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 553.3065610510 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 2.071e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.8348,1.143,-.0791;2.151,1.8169,.3118;2.843,1.181,.008;-3.7095,-.1913,-.4936;-3.0031,-.8473,-.419;2.2502,1.8743,1.2653;-3.9428,-.1729,-1.424;.0008,.615,-.3325;.8365,1.142,-.0771;-2.1505,1.8214,.3022;-2.2503,1.8873,1.2551;-2.8438,1.1845,.0035;3.7071,-.1938,-.4953;2.9994,-.8483,-.4183;3.935,-.1738,-1.4271;-.0001,-.8364,.16;1.1424,-1.4348,-.356;-.0046,-.8439,1.5342;-1.1376,-1.4361,-.3648; -705.40298302 553.30656105 -1258.70954407 -2080.78731992 822.07777586 -1406.60509424 701.20211123 2.00599096 41.000036715136 41.000036715136 82.000073430271 -44.220553664704 -3.737934467074 -47.958488131778 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 -681.6739 -681.6695 -681.3077 -531.4340 -530.9853 -530.9845 -530.9767 -530.9690 -192.2537 -35.6358 -34.4145 -34.2189 -31.7816 -31.2248 -31.0866 -30.7484 -30.5888 -17.8053 -17.7326 -16.9973 -16.9591 -16.7602 -16.6836 -15.8573 -15.2124 -15.0809 -13.7618 -13.3627 -13.0853 -12.7270 -12.6892 -12.6459 -12.3367 -12.1009 -11.8527 -11.3947 -11.2948 -10.8212 -10.8134 -10.6531 -10.6002 2.6819 2.9737 3.8129 4.0377 5.5144 5.9891 6.5993 7.5256 7.8494 8.0587 8.3409 8.9474 9.7092 10.3086 11.0247 13.3695 13.7182 15.0629 21.7328 21.9418 22.4624 23.5562 23.6338 24.1709 24.6256 24.7356 25.6732 25.8748 26.0756 26.3404 26.9499 27.8625 28.4036 29.2706 30.0823 30.0969 31.0232 31.0856 31.4601 32.0421 32.2386 32.2412 32.4541 32.8081 33.4002 33.5910 33.8240 34.3875 34.5199 35.1685 35.6771 35.9067 36.5544 37.0190 37.4969 37.6642 39.4658 40.6417 40.8046 42.0653 45.2792 45.7279 46.3465 47.1603 47.1847 47.5789 47.6189 47.6577 47.7464 47.8857 47.8958 48.3656 48.5418 48.7614 48.8035 49.0469 49.0680 49.3670 49.6680 52.0218 52.0601 52.6291 53.1625 53.3228 54.1990 56.2645 59.1709 65.8332 66.0587 66.7418 67.4014 68.0005 68.0453 69.4288 69.7472 72.8558 72.9712 73.9842 74.0311 75.4677 78.8943 81.5985 88.7184 88.9839 89.1579 270.3983 687.4060 688.8369 692.7569 694.2358 697.8103 890.8083 891.0430 899.4949 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 0.510383 -0.862408 0.467000 -0.844820 0.464051 0.437288 0.434087 -0.811720 0.510342 -0.862424 0.437178 0.467076 -0.845121 0.464141 0.433951 0.731647 -0.383158 -0.364502 -0.382991 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4896 8.8624 0.5330 8.8448 0.5359 0.5627 0.5659 8.8117 0.4897 8.8624 0.5628 0.5329 8.8451 0.5359 0.5660 4.2684 9.3832 9.3645 9.3830 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5104 -0.8624 0.4670 -0.8448 0.4641 0.4373 0.4341 -0.8117 0.5103 -0.8624 0.4372 0.4671 -0.8451 0.4641 0.4340 0.7316 -0.3832 -0.3645 -0.3830 0.7633 1.6982 0.8058 1.6998 0.7933 0.7904 0.7928 1.8216 0.7633 1.6981 0.7904 0.8056 1.6996 0.7935 0.7929 3.6154 1.0289 1.0496 1.0290 0.7633 1.6982 0.8058 1.6998 0.7933 0.7904 0.7928 1.8216 0.7633 1.6981 0.7904 0.8056 1.6996 0.7935 0.7929 3.6154 1.0289 1.0496 1.0290 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5380 0.2186 0.6429 0.7892 0.2187 0.1626 0.7164 0.7937 0.1624 0.5379 0.6924 0.7892 0.6430 0.7156 0.7938 0.9171 1.0137 0.9182 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006601552 -705.342027695688 -0.00915 0.00009 -0.00905 10.53128 -9.62804 0.90324 -2.28684 1.84709 -0.43975 1.00464 2.55359 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:-.8348,1.143,-.0791;2.151,1.8169,.3118;2.843,1.181,.008;-3.7095,-.1913,-.4936;-3.0031,-.8473,-.419;2.2502,1.8743,1.2653;-3.9428,-.1729,-1.424;.0008,.615,-.3325;.8365,1.142,-.0771;-2.1505,1.8214,.3022;-2.2503,1.8873,1.2551;-2.8438,1.1845,.0035;3.7071,-.1938,-.4953;2.9994,-.8483,-.4183;3.935,-.1738,-1.4271;-.0001,-.8364,.16;1.1424,-1.4348,-.356;-.0046,-.8439,1.5342;-1.1376,-1.4361,-.3648; 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 553.3065610510 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 2.071e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.8348,1.143,-.0791;2.151,1.8169,.3118;2.843,1.181,.008;-3.7095,-.1913,-.4936;-3.0031,-.8473,-.419;2.2502,1.8743,1.2653;-3.9428,-.1729,-1.424;.0008,.615,-.3325;.8365,1.142,-.0771;-2.1505,1.8214,.3022;-2.2503,1.8873,1.2551;-2.8438,1.1845,.0035;3.7071,-.1938,-.4953;2.9994,-.8483,-.4183;3.935,-.1738,-1.4271;-.0001,-.8364,.16;1.1424,-1.4348,-.356;-.0046,-.8439,1.5342;-1.1376,-1.4361,-.3648; 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