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:-.8417,1.1237,-.0127;2.1636,1.8083,.323;2.8376,1.2084,-.0756;-3.6411,-.1558,-.7579;-2.8841,-.7545,-.8054;2.3197,1.7893,1.2705;-4.2876,-.611,-.2154;-.0011,.5831,-.2182;.8376,1.1235,-.0037;-2.1662,1.8155,.3065;-2.3262,1.8078,1.2533;-2.8412,1.2143,-.0885;3.6331,-.1585,-.758;2.875,-.756,-.8048;4.2814,-.6172,-.2207;-.0029,-.854,.3081;1.1426,-1.4642,-.1875;-.0093,-.8327,1.684;-1.1424,-1.4659,-.1994; 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 551.9080767523 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 0.006 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 0.016 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:-.8417,1.1237,-.0127;2.1636,1.8083,.323;2.8376,1.2084,-.0756;-3.6411,-.1558,-.7579;-2.8841,-.7545,-.8054;2.3197,1.7893,1.2705;-4.2876,-.611,-.2154;-.0011,.5831,-.2182;.8376,1.1235,-.0037;-2.1662,1.8155,.3065;-2.3262,1.8078,1.2533;-2.8412,1.2143,-.0885;3.6331,-.1585,-.758;2.875,-.756,-.8048;4.2814,-.6172,-.2207;-.0029,-.854,.3081;1.1426,-1.4642,-.1875;-.0093,-.8327,1.684;-1.1424,-1.4659,-.1994; -705.39994026 551.90807675 -1257.30801701 -2078.01798495 820.70996794 -1406.59689384 701.19695358 2.00599402 41.000020029893 41.000020029893 82.000040059786 -44.219379358731 -3.737077849923 -47.956457208654 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 -681.6461 -681.6432 -681.3068 -531.4085 -531.0239 -531.0234 -530.9451 -530.9367 -192.2476 -35.6080 -34.3882 -34.1975 -31.7697 -31.2224 -31.0579 -30.7665 -30.6122 -17.8097 -17.7274 -17.0737 -17.0346 -16.6923 -16.6132 -15.8328 -15.1964 -15.0529 -13.6873 -13.2825 -13.0173 -12.7791 -12.6702 -12.6554 -12.3922 -12.0920 -11.8621 -11.3770 -11.2846 -10.8370 -10.8273 -10.6024 -10.5488 2.6136 2.8830 3.8121 4.0138 5.4430 5.9927 6.6754 7.3496 7.6995 8.0574 8.3516 8.6840 9.6501 10.3577 11.3045 13.2525 13.5623 15.0502 21.8161 21.9133 22.5656 23.2052 23.2156 24.0484 25.0211 25.2946 25.6517 25.9919 26.1468 26.3921 26.7324 27.6480 28.6179 29.4258 29.9351 30.0584 30.7588 30.8341 31.3960 31.4779 32.1394 32.2078 32.7101 32.9536 33.4228 33.4778 33.6190 34.3562 34.9035 35.4425 35.6737 35.8850 36.4438 37.0006 37.6246 37.7023 39.4038 40.1622 40.8164 42.0304 45.2935 45.8068 46.3727 47.0108 47.1916 47.5880 47.6622 47.7361 47.7759 47.8811 48.0121 48.3659 48.4337 48.6602 48.7236 49.1009 49.2176 49.5560 49.5961 51.8138 52.0148 52.6365 52.8623 53.3809 54.1912 56.2267 59.2552 65.7940 65.9122 66.6170 67.4387 67.8671 68.0532 69.2858 69.7876 72.5581 72.5793 73.7561 73.8627 75.5454 78.9172 81.4976 88.7309 88.9518 89.1143 270.4556 687.4221 688.7644 692.4419 693.8026 697.8341 890.7693 890.9497 899.3844 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 0.511385 -0.856098 0.468353 -0.843064 0.462004 0.433887 0.430893 -0.813068 0.511284 -0.856291 0.433869 0.468433 -0.843178 0.462096 0.430738 0.732675 -0.383461 -0.367033 -0.383424 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 0.4886 8.8561 0.5316 8.8431 0.5380 0.5661 0.5691 8.8131 0.4887 8.8563 0.5661 0.5316 8.8432 0.5379 0.5693 4.2673 9.3835 9.3670 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 0.5114 -0.8561 0.4684 -0.8431 0.4620 0.4339 0.4309 -0.8131 0.5113 -0.8563 0.4339 0.4684 -0.8432 0.4621 0.4307 0.7327 -0.3835 -0.3670 -0.3834 0.7623 1.7048 0.8036 1.6975 0.7945 0.7934 0.7956 1.8197 0.7623 1.7046 0.7934 0.8034 1.6974 0.7945 0.7957 3.6147 1.0283 1.0447 1.0283 0.7623 1.7048 0.8036 1.6975 0.7945 0.7934 0.7956 1.8197 0.7623 1.7046 0.7934 0.8034 1.6974 0.7945 0.7957 3.6147 1.0283 1.0447 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 0.5366 0.2190 0.6485 0.7909 0.2191 0.1543 0.7206 0.7963 0.1542 0.5366 0.6920 0.7909 0.6485 0.7202 0.7964 0.9201 1.0097 0.9205 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 -0.006574432 -705.339524177112 -0.00125 -0.00392 -0.00517 9.85860 -9.57380 0.28480 -1.56979 2.78089 1.21109 1.24414 3.16236 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:-.8401,1.123,-.0097;2.1625,1.8064,.3255;2.8355,1.208,-.0767;-3.6415,-.1561,-.7609;-2.885,-.7559,-.8057;2.3216,1.7863,1.2722;-4.2911,-.6085,-.2195;-.0012,.5826,-.2203;.8372,1.1219,-.0054;-2.1662,1.8139,.3069;-2.3273,1.808,1.2535;-2.8413,1.2134,-.0881;3.6338,-.1582,-.7605;2.8752,-.7556,-.8055;4.2842,-.6157,-.2243;-.0025,-.8525,.3102;1.1437,-1.4625,-.1839;-.0088,-.8296,1.686;-1.1421,-1.4647,-.1958; 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 551.9687966078 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 2.070e-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:-.8401,1.123,-.0097;2.1625,1.8064,.3255;2.8355,1.208,-.0767;-3.6415,-.1561,-.7609;-2.885,-.7559,-.8057;2.3216,1.7863,1.2722;-4.2911,-.6085,-.2195;-.0012,.5826,-.2203;.8372,1.1219,-.0054;-2.1662,1.8139,.3069;-2.3273,1.808,1.2535;-2.8413,1.2134,-.0881;3.6338,-.1582,-.7605;2.8752,-.7556,-.8055;4.2842,-.6157,-.2243;-.0025,-.8525,.3102;1.1437,-1.4625,-.1839;-.0088,-.8296,1.686;-1.1421,-1.4647,-.1958; -705.39996677 551.96879661 -1257.36876337 -2078.13925335 820.77048997 -1406.59973350 701.19976674 2.00599002 41.000018916859 41.000018916859 82.000037833717 -44.219729247092 -3.737096312912 -47.956825560005 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 -681.6450 -681.6408 -681.3079 -531.4116 -531.0210 -531.0198 -530.9444 -530.9352 -192.2437 -35.6092 -34.3890 -34.1978 -31.7782 -31.2194 -31.0549 -30.7633 -30.6132 -17.8166 -17.7291 -17.0739 -17.0349 -16.6935 -16.6138 -15.8345 -15.1964 -15.0539 -13.6862 -13.2769 -13.0170 -12.7758 -12.6675 -12.6561 -12.3908 -12.0899 -11.8616 -11.3763 -11.2890 -10.8394 -10.8256 -10.6009 -10.5480 2.6149 2.8834 3.8121 4.0145 5.4439 5.9912 6.6799 7.3500 7.7019 8.0591 8.3481 8.6903 9.6541 10.3602 11.3071 13.2530 13.5646 15.0566 21.8259 21.9154 22.5774 23.2125 23.2236 24.0489 25.0244 25.2995 25.6539 25.9819 26.1410 26.3840 26.7325 27.6456 28.6209 29.4205 29.9344 30.0545 30.7598 30.8326 31.3957 31.4809 32.1439 32.1862 32.7107 32.9563 33.4270 33.4759 33.6249 34.3630 34.9073 35.4458 35.6703 35.8919 36.4475 37.0023 37.6348 37.6987 39.3852 40.1597 40.8181 42.0247 45.2917 45.8271 46.3525 47.0161 47.2030 47.5972 47.6625 47.7404 47.7788 47.8962 48.0140 48.3673 48.4365 48.6728 48.7109 49.1084 49.2177 49.5534 49.6018 51.8297 52.0142 52.6485 52.8579 53.4072 54.2001 56.2312 59.2749 65.7869 65.9047 66.6381 67.4539 67.8765 68.0611 69.2936 69.7946 72.5511 72.5861 73.7480 73.8523 75.5382 78.9215 81.5180 88.7354 88.9766 89.1104 270.4704 687.4173 688.7594 692.4402 693.8042 697.8443 890.7824 890.9525 899.3922 -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 0.511428 -0.856296 0.468311 -0.842997 0.462013 0.434035 0.430846 -0.812277 0.511382 -0.856281 0.433838 0.468343 -0.843295 0.462063 0.430760 0.731802 -0.383495 -0.366924 -0.383257 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 0.4886 8.8563 0.5317 8.8430 0.5380 0.5660 0.5692 8.8123 0.4886 8.8563 0.5662 0.5317 8.8433 0.5379 0.5692 4.2682 9.3835 9.3669 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 0.5114 -0.8563 0.4683 -0.8430 0.4620 0.4340 0.4308 -0.8123 0.5114 -0.8563 0.4338 0.4683 -0.8433 0.4621 0.4308 0.7318 -0.3835 -0.3669 -0.3833 0.7622 1.7045 0.8036 1.6974 0.7944 0.7933 0.7956 1.8209 0.7622 1.7044 0.7934 0.8036 1.6971 0.7945 0.7957 3.6158 1.0281 1.0448 1.0284 0.7622 1.7045 0.8036 1.6974 0.7944 0.7933 0.7956 1.8209 0.7622 1.7044 0.7934 0.8036 1.6971 0.7945 0.7957 3.6158 1.0281 1.0448 1.0284 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5370 0.2187 0.6487 0.7908 0.2187 0.1542 0.7207 0.7963 0.1541 0.5370 0.6927 0.7909 0.6486 0.7202 0.7963 0.9200 1.0098 0.9210 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 -0.006575178 -705.339527044966 -0.00593 -0.00046 -0.00639 9.84639 -9.56081 0.28559 -1.59009 2.79961 1.20952 1.24279 3.15892 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:-.8401,1.123,-.0097;2.1625,1.8064,.3255;2.8355,1.208,-.0767;-3.6415,-.1561,-.7609;-2.885,-.7559,-.8057;2.3216,1.7863,1.2722;-4.2911,-.6085,-.2195;-.0012,.5826,-.2203;.8372,1.1219,-.0054;-2.1662,1.8139,.3069;-2.3273,1.808,1.2535;-2.8413,1.2134,-.0881;3.6338,-.1582,-.7605;2.8752,-.7556,-.8055;4.2842,-.6157,-.2243;-.0025,-.8525,.3102;1.1437,-1.4625,-.1839;-.0088,-.8296,1.686;-1.1421,-1.4647,-.1958; 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 551.9687966078 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 2.070e-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:-.8401,1.123,-.0097;2.1625,1.8064,.3255;2.8355,1.208,-.0767;-3.6415,-.1561,-.7609;-2.885,-.7559,-.8057;2.3216,1.7863,1.2722;-4.2911,-.6085,-.2195;-.0012,.5826,-.2203;.8372,1.1219,-.0054;-2.1662,1.8139,.3069;-2.3273,1.808,1.2535;-2.8413,1.2134,-.0881;3.6338,-.1582,-.7605;2.8752,-.7556,-.8055;4.2842,-.6157,-.2243;-.0025,-.8525,.3102;1.1437,-1.4625,-.1839;-.0088,-.8296,1.686;-1.1421,-1.4647,-.1958; 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