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:-.7584,.9849,.8604;2.2233,1.6704,.6559;2.9125,1.3413,1.2376;-2.8849,.2385,-1.4226;-2.0254,-.0315,-1.7655;2.4804,1.404,-.2578;-3.1946,-.5411,-.9522;.0505,.3741,.9714;.9125,.9112,.9027;-1.9921,1.8347,.5498;-1.8159,2.7178,.2186;-2.4436,1.3441,-.1766;2.5865,.6679,-1.8202;1.7049,.2784,-1.8909;3.1807,-.0862,-1.8202;.0353,-.9115,.1443;.0118,-.5472,-1.2331;1.1899,-1.5872,.4273;-1.1108,-1.5937,.4553; 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 565.7508107854 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 2.024e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.7584,.9849,.8604;2.2233,1.6704,.6559;2.9125,1.3413,1.2376;-2.8849,.2385,-1.4226;-2.0254,-.0315,-1.7655;2.4804,1.404,-.2578;-3.1946,-.5411,-.9522;.0505,.3741,.9714;.9125,.9112,.9027;-1.9921,1.8347,.5498;-1.8159,2.7178,.2186;-2.4436,1.3441,-.1766;2.5865,.6679,-1.8202;1.7049,.2784,-1.8909;3.1807,-.0862,-1.8202;.0353,-.9115,.1443;.0118,-.5472,-1.2331;1.1899,-1.5872,.4273;-1.1108,-1.5937,.4553; -705.40283630 565.75081079 -1271.15364709 -2105.46199284 834.30834576 -1406.58847035 701.18563405 2.00601439 41.000067004139 41.000067004139 82.000134008277 -44.217567193220 -3.737001406851 -47.954568600071 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 -681.9856 -681.4575 -681.4409 -531.5115 -531.1192 -531.0963 -531.0395 -531.0030 -192.3129 -35.6946 -34.4221 -34.3264 -31.8634 -31.2985 -31.1496 -30.8552 -30.6768 -17.8923 -17.7491 -17.1149 -16.9112 -16.7999 -16.7185 -16.0265 -15.2984 -15.0197 -13.8352 -13.5803 -13.1447 -12.9543 -12.7811 -12.5489 -12.4647 -11.9792 -11.8385 -11.5466 -11.4888 -10.9881 -10.8583 -10.7015 -10.6295 2.5005 2.9732 3.7553 4.0335 5.2872 6.1011 6.4697 7.2113 7.7066 7.9497 8.1359 8.7301 9.5172 10.3726 10.9186 13.0397 14.3065 15.1419 21.5399 22.2122 22.5517 22.8885 23.2888 24.1636 24.6968 25.1668 25.3652 26.1421 26.3390 26.7250 27.3993 27.6909 28.1791 29.5961 29.6544 30.2070 30.4519 30.9801 31.0636 31.3366 31.8460 32.4028 32.4425 32.7006 33.3777 33.5979 33.7769 34.5141 34.7332 35.2234 35.6221 36.0998 36.5956 36.7168 36.9501 37.6875 39.5481 40.1820 40.5550 42.2228 45.0208 45.8163 45.9016 46.6808 47.2170 47.3033 47.4965 47.6057 47.7253 47.8207 47.8558 48.0911 48.3408 48.3542 48.5970 48.7175 48.8959 48.9119 49.5220 51.9401 52.0678 52.3167 52.8397 53.5825 56.6220 57.2443 59.1577 65.0262 65.6558 66.8480 67.8794 68.1195 68.3144 69.0669 69.5489 72.2261 72.3884 73.7031 73.9032 75.3563 79.1016 82.3553 88.4452 88.9159 89.7221 269.9453 687.2912 688.4139 692.4957 693.8131 697.6434 890.2622 892.1798 900.2500 -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 0.513121 -0.861481 0.437754 -0.833016 0.455547 0.466297 0.446357 -0.805279 0.508104 -0.862793 0.434567 0.465929 -0.841011 0.462100 0.435257 0.728138 -0.427148 -0.359857 -0.362585 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 0.4869 8.8615 0.5622 8.8330 0.5445 0.5337 0.5536 8.8053 0.4919 8.8628 0.5654 0.5341 8.8410 0.5379 0.5647 4.2719 9.4271 9.3599 9.3626 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 0.5131 -0.8615 0.4378 -0.8330 0.4555 0.4663 0.4464 -0.8053 0.5081 -0.8628 0.4346 0.4659 -0.8410 0.4621 0.4353 0.7281 -0.4271 -0.3599 -0.3626 0.7607 1.6984 0.7904 1.7223 0.7937 0.8057 0.7865 1.8316 0.7662 1.6915 0.7930 0.8059 1.7057 0.7946 0.7922 3.6247 0.9807 1.0529 1.0497 0.7607 1.6984 0.7904 1.7223 0.7937 0.8057 0.7865 1.8316 0.7662 1.6915 0.7930 0.8059 1.7057 0.7946 0.7922 3.6247 0.9807 1.0529 1.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5376 0.2172 0.7886 0.6496 0.2179 0.7433 0.7789 0.1584 0.1547 0.5421 0.6985 0.7909 0.6463 0.7196 0.7928 0.8176 1.0144 1.0026 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006941431 -705.342827281049 0.67792 0.01451 0.69243 11.86228 -10.94113 0.92115 -2.25059 1.81522 -0.43537 1.23188 3.13119 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:-.7584,.9849,.8604;2.2232,1.6704,.6559;2.9125,1.3413,1.2376;-2.8849,.2385,-1.4226;-2.0254,-.0315,-1.7655;2.4804,1.404,-.2578;-3.1946,-.5411,-.9522;.0505,.3741,.9714;.9125,.9112,.9027;-1.9921,1.8347,.5498;-1.8159,2.7178,.2186;-2.4436,1.3441,-.1766;2.5865,.6679,-1.8202;1.7049,.2784,-1.8909;3.1807,-.0862,-1.8202;.0353,-.9115,.1443;.0118,-.5472,-1.2331;1.1899,-1.5872,.4273;-1.1108,-1.5937,.4553; 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 565.7505465216 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 2.024e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.019 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:-.7584,.9849,.8604;2.2232,1.6704,.6559;2.9125,1.3413,1.2376;-2.8849,.2385,-1.4226;-2.0254,-.0315,-1.7655;2.4804,1.404,-.2578;-3.1946,-.5411,-.9522;.0505,.3741,.9714;.9125,.9112,.9027;-1.9921,1.8347,.5498;-1.8159,2.7178,.2186;-2.4436,1.3441,-.1766;2.5865,.6679,-1.8202;1.7049,.2784,-1.8909;3.1807,-.0862,-1.8202;.0353,-.9115,.1443;.0118,-.5472,-1.2331;1.1899,-1.5872,.4273;-1.1108,-1.5937,.4553; -705.40283407 565.75054652 -1271.15338059 -2105.46144550 834.30806491 -1406.58841909 701.18558502 2.00601445 41.000067025944 41.000067025944 82.000134051887 -44.217568117001 -3.737001324057 -47.954569441057 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 -681.9865 -681.4573 -681.4407 -531.5114 -531.1192 -531.0954 -531.0392 -531.0033 -192.3129 -35.6947 -34.4223 -34.3263 -31.8633 -31.2984 -31.1495 -30.8551 -30.6768 -17.8922 -17.7490 -17.1148 -16.9113 -16.7997 -16.7185 -16.0266 -15.2985 -15.0197 -13.8352 -13.5802 -13.1447 -12.9543 -12.7811 -12.5489 -12.4647 -11.9792 -11.8385 -11.5467 -11.4888 -10.9880 -10.8583 -10.7013 -10.6296 2.5005 2.9732 3.7553 4.0335 5.2872 6.1011 6.4696 7.2113 7.7066 7.9497 8.1359 8.7301 9.5172 10.3725 10.9185 13.0397 14.3065 15.1419 21.5399 22.2121 22.5517 22.8885 23.2889 24.1635 24.6968 25.1668 25.3652 26.1422 26.3390 26.7250 27.3994 27.6911 28.1791 29.5962 29.6543 30.2069 30.4520 30.9801 31.0636 31.3366 31.8460 32.4029 32.4425 32.7006 33.3776 33.5979 33.7768 34.5141 34.7333 35.2234 35.6220 36.0997 36.5955 36.7167 36.9500 37.6876 39.5480 40.1820 40.5550 42.2228 45.0207 45.8163 45.9016 46.6808 47.2170 47.3034 47.4966 47.6057 47.7253 47.8208 47.8559 48.0912 48.3408 48.3542 48.5969 48.7175 48.8959 48.9119 49.5221 51.9402 52.0679 52.3167 52.8398 53.5825 56.6220 57.2443 59.1575 65.0263 65.6559 66.8479 67.8794 68.1194 68.3145 69.0669 69.5489 72.2261 72.3884 73.7032 73.9032 75.3563 79.1015 82.3552 88.4450 88.9160 89.7222 269.9452 687.2914 688.4143 692.4960 693.8132 697.6436 890.2616 892.1800 900.2499 -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 0.513121 -0.861480 0.437755 -0.833014 0.455547 0.466295 0.446357 -0.805281 0.508104 -0.862795 0.434569 0.465930 -0.841004 0.462097 0.435254 0.728138 -0.427153 -0.359860 -0.362578 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 0.4869 8.8615 0.5622 8.8330 0.5445 0.5337 0.5536 8.8053 0.4919 8.8628 0.5654 0.5341 8.8410 0.5379 0.5647 4.2719 9.4272 9.3599 9.3626 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 0.5131 -0.8615 0.4378 -0.8330 0.4555 0.4663 0.4464 -0.8053 0.5081 -0.8628 0.4346 0.4659 -0.8410 0.4621 0.4353 0.7281 -0.4272 -0.3599 -0.3626 0.7607 1.6984 0.7904 1.7223 0.7937 0.8057 0.7865 1.8316 0.7662 1.6915 0.7930 0.8059 1.7057 0.7946 0.7922 3.6247 0.9807 1.0529 1.0497 0.7607 1.6984 0.7904 1.7223 0.7937 0.8057 0.7865 1.8316 0.7662 1.6915 0.7930 0.8059 1.7057 0.7946 0.7922 3.6247 0.9807 1.0529 1.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5376 0.2172 0.7886 0.6496 0.2179 0.7433 0.7789 0.1584 0.1547 0.5421 0.6985 0.7909 0.6463 0.7197 0.7928 0.8176 1.0144 1.0027 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006941427 -705.342825170916 0.67791 0.01448 0.69238 11.86229 -10.94113 0.92115 -2.25056 1.81522 -0.43534 1.23184 3.13110 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:-.7585,.9847,.8606;2.2229,1.6704,.6553;2.9126,1.3432,1.2379;-2.885,.2385,-1.4223;-2.0254,-.0313,-1.7653;2.4808,1.4032,-.2578;-3.195,-.5414,-.9527;.0507,.374,.9716;.9126,.9112,.9025;-1.992,1.8346,.5501;-1.8164,2.7179,.2194;-2.443,1.3439,-.1767;2.5873,.6676,-1.8206;1.7049,.2797,-1.8922;3.1798,-.0877,-1.8184;.0353,-.9116,.1441;.0118,-.5469,-1.2332;1.1899,-1.5875,.427;-1.1108,-1.5936,.4551; 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 565.7430832930 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 2.024e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.7585,.9847,.8606;2.2229,1.6704,.6553;2.9126,1.3432,1.2379;-2.885,.2385,-1.4223;-2.0254,-.0313,-1.7653;2.4808,1.4032,-.2578;-3.195,-.5414,-.9527;.0507,.374,.9716;.9126,.9112,.9025;-1.992,1.8346,.5501;-1.8164,2.7179,.2194;-2.443,1.3439,-.1767;2.5873,.6676,-1.8206;1.7049,.2797,-1.8922;3.1798,-.0877,-1.8184;.0353,-.9116,.1441;.0118,-.5469,-1.2332;1.1899,-1.5875,.427;-1.1108,-1.5936,.4551; -705.40281933 565.74308329 -1271.14590263 -2105.44739319 834.30149056 -1406.58798552 701.18516619 2.00601503 41.000067559056 41.000067559056 82.000135118112 -44.217537626933 -3.736997153490 -47.954534780423 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 -681.9841 -681.4599 -681.4393 -531.5076 -531.1202 -531.0946 -531.0404 -531.0038 -192.3124 -35.6942 -34.4214 -34.3269 -31.8612 -31.2984 -31.1492 -30.8551 -30.6768 -17.8906 -17.7468 -17.1144 -16.9120 -16.7985 -16.7193 -16.0256 -15.2980 -15.0197 -13.8355 -13.5800 -13.1436 -12.9541 -12.7813 -12.5488 -12.4643 -11.9788 -11.8383 -11.5455 -11.4885 -10.9875 -10.8580 -10.7015 -10.6306 2.5004 2.9732 3.7545 4.0329 5.2869 6.1009 6.4675 7.2118 7.7071 7.9507 8.1375 8.7293 9.5189 10.3715 10.9181 13.0393 14.3068 15.1425 21.5396 22.2097 22.5513 22.8894 23.2911 24.1625 24.6966 25.1670 25.3639 26.1437 26.3386 26.7247 27.3980 27.6949 28.1770 29.5960 29.6532 30.2067 30.4531 30.9822 31.0620 31.3347 31.8460 32.4035 32.4434 32.7009 33.3776 33.5976 33.7772 34.5146 34.7338 35.2234 35.6228 36.0997 36.5948 36.7162 36.9490 37.6877 39.5477 40.1834 40.5555 42.2240 45.0203 45.8165 45.9026 46.6805 47.2171 47.3031 47.4977 47.6055 47.7253 47.8219 47.8553 48.0932 48.3409 48.3540 48.5970 48.7180 48.8939 48.9127 49.5175 51.9411 52.0685 52.3161 52.8406 53.5815 56.6227 57.2454 59.1558 65.0268 65.6481 66.8473 67.8832 68.1203 68.3193 69.0678 69.5495 72.2251 72.3833 73.7044 73.9060 75.3579 79.1023 82.3542 88.4430 88.9173 89.7236 269.9445 687.2897 688.4111 692.4993 693.8164 697.6472 890.2624 892.1804 900.2504 -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 0.513122 -0.861497 0.437764 -0.833012 0.455547 0.466290 0.446367 -0.805328 0.508116 -0.862818 0.434578 0.465956 -0.840907 0.462032 0.435263 0.728107 -0.427197 -0.359913 -0.362471 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 0.4869 8.8615 0.5622 8.8330 0.5445 0.5337 0.5536 8.8053 0.4919 8.8628 0.5654 0.5340 8.8409 0.5380 0.5647 4.2719 9.4272 9.3599 9.3625 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 0.5131 -0.8615 0.4378 -0.8330 0.4555 0.4663 0.4464 -0.8053 0.5081 -0.8628 0.4346 0.4660 -0.8409 0.4620 0.4353 0.7281 -0.4272 -0.3599 -0.3625 0.7607 1.6984 0.7904 1.7223 0.7937 0.8057 0.7864 1.8315 0.7662 1.6915 0.7930 0.8058 1.7058 0.7947 0.7922 3.6247 0.9806 1.0528 1.0498 0.7607 1.6984 0.7904 1.7223 0.7937 0.8057 0.7864 1.8315 0.7662 1.6915 0.7930 0.8058 1.7058 0.7947 0.7922 3.6247 0.9806 1.0528 1.0498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5376 0.2172 0.7886 0.6496 0.2179 0.7433 0.7789 0.1584 0.1547 0.5421 0.6984 0.7909 0.6462 0.7198 0.7927 0.8176 1.0143 1.0028 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006941181 -705.342817239562 0.67692 0.01367 0.69059 11.86285 -10.94074 0.92211 -2.24811 1.81456 -0.43356 1.23092 3.12876 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:-.7585,.9848,.8606;2.2232,1.6705,.6558;2.9126,1.3419,1.2375;-2.8849,.2385,-1.4226;-2.0252,-.0314,-1.7652;2.4804,1.404,-.2579;-3.1948,-.5411,-.9525;.0505,.3741,.9715;.9125,.9113,.9026;-1.9921,1.8347,.5501;-1.8159,2.7177,.2186;-2.4434,1.3439,-.1764;2.5868,.6677,-1.8203;1.705,.2787,-1.8913;3.1804,-.0868,-1.8195;.0353,-.9115,.1441;.0117,-.5471,-1.2332;1.1899,-1.5872,.4271;-1.1108,-1.5937,.4552; 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 565.7500653277 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 2.024e-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 0.011 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:-.7585,.9848,.8606;2.2232,1.6705,.6558;2.9126,1.3419,1.2375;-2.8849,.2385,-1.4226;-2.0252,-.0314,-1.7652;2.4804,1.404,-.2579;-3.1948,-.5411,-.9525;.0505,.3741,.9715;.9125,.9113,.9026;-1.9921,1.8347,.5501;-1.8159,2.7177,.2186;-2.4434,1.3439,-.1764;2.5868,.6677,-1.8203;1.705,.2787,-1.8913;3.1804,-.0868,-1.8195;.0353,-.9115,.1441;.0117,-.5471,-1.2332;1.1899,-1.5872,.4271;-1.1108,-1.5937,.4552; -705.40284790 565.75006533 -1271.15291323 -2105.46036090 834.30744768 -1406.58854372 701.18569582 2.00601432 41.000067209576 41.000067209576 82.000134419151 -44.217530399281 -3.736998997698 -47.954529396979 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 -681.9880 -681.4546 -681.4414 -531.5164 -531.1186 -531.0989 -531.0382 -531.0021 -192.3129 -35.6948 -34.4225 -34.3258 -31.8645 -31.2988 -31.1499 -30.8554 -30.6769 -17.8935 -17.7496 -17.1149 -16.9110 -16.8006 -16.7183 -16.0271 -15.2985 -15.0196 -13.8355 -13.5804 -13.1453 -12.9543 -12.7815 -12.5490 -12.4646 -11.9793 -11.8383 -11.5474 -11.4888 -10.9888 -10.8581 -10.7023 -10.6295 2.5002 2.9731 3.7552 4.0335 5.2869 6.1014 6.4687 7.2113 7.7063 7.9498 8.1357 8.7298 9.5166 10.3717 10.9181 13.0397 14.3061 15.1420 21.5394 22.2114 22.5517 22.8879 23.2886 24.1635 24.6967 25.1666 25.3652 26.1420 26.3387 26.7249 27.3986 27.6916 28.1790 29.5957 29.6538 30.2074 30.4516 30.9810 31.0637 31.3361 31.8465 32.4026 32.4424 32.7002 33.3774 33.5977 33.7768 34.5144 34.7329 35.2236 35.6213 36.0995 36.5950 36.7165 36.9495 37.6880 39.5484 40.1817 40.5545 42.2228 45.0201 45.8159 45.9020 46.6806 47.2167 47.3027 47.4963 47.6053 47.7258 47.8201 47.8552 48.0913 48.3411 48.3538 48.5962 48.7174 48.8950 48.9118 49.5206 51.9408 52.0684 52.3156 52.8400 53.5819 56.6218 57.2447 59.1569 65.0279 65.6524 66.8477 67.8796 68.1191 68.3143 69.0670 69.5487 72.2265 72.3870 73.7030 73.9038 75.3545 79.1004 82.3542 88.4446 88.9164 89.7219 269.9450 687.2910 688.4127 692.4958 693.8142 697.6402 890.2612 892.1809 900.2501 -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 0.513122 -0.861497 0.437756 -0.833018 0.455550 0.466285 0.446349 -0.805328 0.508138 -0.862794 0.434577 0.465924 -0.840962 0.462076 0.435274 0.728123 -0.427160 -0.359874 -0.362540 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 0.4869 8.8615 0.5622 8.8330 0.5445 0.5337 0.5537 8.8053 0.4919 8.8628 0.5654 0.5341 8.8410 0.5379 0.5647 4.2719 9.4272 9.3599 9.3625 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 0.5131 -0.8615 0.4378 -0.8330 0.4555 0.4663 0.4463 -0.8053 0.5081 -0.8628 0.4346 0.4659 -0.8410 0.4621 0.4353 0.7281 -0.4272 -0.3599 -0.3625 0.7607 1.6984 0.7904 1.7223 0.7937 0.8057 0.7865 1.8315 0.7662 1.6915 0.7930 0.8059 1.7058 0.7946 0.7922 3.6247 0.9807 1.0529 1.0497 0.7607 1.6984 0.7904 1.7223 0.7937 0.8057 0.7865 1.8315 0.7662 1.6915 0.7930 0.8059 1.7058 0.7946 0.7922 3.6247 0.9807 1.0529 1.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5376 0.2172 0.7886 0.6496 0.2179 0.7433 0.7789 0.1584 0.1547 0.5421 0.6984 0.7909 0.6463 0.7197 0.7927 0.8176 1.0144 1.0027 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006941484 -705.342839195190 0.67786 0.01429 0.69215 11.86206 -10.94077 0.92129 -2.24928 1.81426 -0.43502 1.23170 3.13073 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:-.7584,.9848,.8606;2.223,1.6707,.6555;2.9125,1.3428,1.2376;-2.8849,.2386,-1.4225;-2.0253,-.0314,-1.7654;2.4805,1.4039,-.258;-3.1948,-.5411,-.9525;.0506,.374,.9715;.9126,.9112,.9026;-1.9921,1.8345,.5502;-1.8162,2.7177,.2192;-2.4434,1.3439,-.1763;2.5871,.6674,-1.8203;1.7051,.2791,-1.8914;3.1802,-.0875,-1.819;.0353,-.9115,.144;.0117,-.5469,-1.2333;1.1898,-1.5874,.427;-1.1109,-1.5936,.455; 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 565.7499465455 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 2.024e-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:-.7584,.9848,.8606;2.223,1.6707,.6555;2.9125,1.3428,1.2376;-2.8849,.2386,-1.4225;-2.0253,-.0314,-1.7654;2.4805,1.4039,-.258;-3.1948,-.5411,-.9525;.0506,.374,.9715;.9126,.9112,.9026;-1.9921,1.8345,.5502;-1.8162,2.7177,.2192;-2.4434,1.3439,-.1763;2.5871,.6674,-1.8203;1.7051,.2791,-1.8914;3.1802,-.0875,-1.819;.0353,-.9115,.144;.0117,-.5469,-1.2333;1.1898,-1.5874,.427;-1.1109,-1.5936,.455; -705.40282556 565.74994655 -1271.15277211 -2105.46049196 834.30771986 -1406.58829923 701.18547366 2.00601460 41.000067097901 41.000067097901 82.000134195803 -44.217577231438 -3.737000773053 -47.954578004491 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 -681.9845 -681.4600 -681.4398 -531.5063 -531.1204 -531.0938 -531.0401 -531.0042 -192.3125 -35.6944 -34.4219 -34.3266 -31.8617 -31.2985 -31.1492 -30.8553 -30.6767 -17.8908 -17.7477 -17.1151 -16.9115 -16.7992 -16.7187 -16.0259 -15.2982 -15.0197 -13.8353 -13.5800 -13.1440 -12.9541 -12.7811 -12.5487 -12.4645 -11.9789 -11.8384 -11.5456 -11.4886 -10.9878 -10.8580 -10.7013 -10.6298 2.5006 2.9734 3.7550 4.0333 5.2874 6.1015 6.4691 7.2114 7.7064 7.9505 8.1360 8.7302 9.5184 10.3728 10.9187 13.0401 14.3066 15.1422 21.5402 22.2111 22.5519 22.8888 23.2897 24.1631 24.6969 25.1671 25.3649 26.1433 26.3390 26.7251 27.3982 27.6932 28.1783 29.5963 29.6540 30.2071 30.4522 30.9810 31.0638 31.3358 31.8461 32.4039 32.4427 32.7008 33.3776 33.5976 33.7770 34.5146 34.7335 35.2235 35.6229 36.0999 36.5949 36.7166 36.9496 37.6879 39.5481 40.1830 40.5556 42.2240 45.0209 45.8163 45.9021 46.6805 47.2170 47.3032 47.4974 47.6056 47.7251 47.8214 47.8561 48.0920 48.3412 48.3541 48.5973 48.7181 48.8956 48.9122 49.5201 51.9412 52.0683 52.3172 52.8403 53.5824 56.6226 57.2451 59.1573 65.0273 65.6521 66.8487 67.8807 68.1198 68.3151 69.0675 69.5494 72.2261 72.3872 73.7021 73.9039 75.3577 79.1034 82.3554 88.4456 88.9166 89.7221 269.9454 687.2909 688.4133 692.4965 693.8133 697.6473 890.2628 892.1796 900.2503 -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 0.513109 -0.861510 0.437760 -0.833027 0.455556 0.466295 0.446355 -0.805277 0.508115 -0.862807 0.434578 0.465938 -0.840935 0.462054 0.435269 0.728118 -0.427147 -0.359875 -0.362569 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 0.4869 8.8615 0.5622 8.8330 0.5444 0.5337 0.5536 8.8053 0.4919 8.8628 0.5654 0.5341 8.8409 0.5379 0.5647 4.2719 9.4271 9.3599 9.3626 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 0.5131 -0.8615 0.4378 -0.8330 0.4556 0.4663 0.4464 -0.8053 0.5081 -0.8628 0.4346 0.4659 -0.8409 0.4621 0.4353 0.7281 -0.4271 -0.3599 -0.3626 0.7607 1.6984 0.7904 1.7222 0.7937 0.8057 0.7865 1.8316 0.7662 1.6915 0.7930 0.8059 1.7058 0.7947 0.7922 3.6247 0.9807 1.0529 1.0497 0.7607 1.6984 0.7904 1.7222 0.7937 0.8057 0.7865 1.8316 0.7662 1.6915 0.7930 0.8059 1.7058 0.7947 0.7922 3.6247 0.9807 1.0529 1.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5376 0.2172 0.7886 0.6496 0.2179 0.7433 0.7789 0.1584 0.1547 0.5421 0.6984 0.7909 0.6463 0.7198 0.7927 0.8176 1.0144 1.0027 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006941393 -705.342818716003 0.67786 0.01379 0.69165 11.86243 -10.94050 0.92192 -2.24797 1.81372 -0.43425 1.23162 3.13054 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:-.7585,.9846,.8609;2.223,1.6709,.6554;2.9125,1.3432,1.2375;-2.8848,.2387,-1.4226;-2.025,-.0312,-1.7649;2.4805,1.4038,-.2581;-3.195,-.5411,-.953;.0506,.374,.9715;.9125,.9114,.9024;-1.9922,1.8345,.5505;-1.8162,2.7176,.2193;-2.4434,1.3438,-.1761;2.5872,.6671,-1.8202;1.7052,.2789,-1.8919;3.1802,-.0879,-1.8184;.0353,-.9114,.1439;.0115,-.5468,-1.2333;1.1899,-1.5873,.4266;-1.1108,-1.5937,.4551; 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 565.7512900747 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 2.024e-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 0.013 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.7585,.9846,.8609;2.223,1.6709,.6554;2.9125,1.3432,1.2375;-2.8848,.2387,-1.4226;-2.025,-.0312,-1.7649;2.4805,1.4038,-.2581;-3.195,-.5411,-.953;.0506,.374,.9715;.9125,.9114,.9024;-1.9922,1.8345,.5505;-1.8162,2.7176,.2193;-2.4434,1.3438,-.1761;2.5872,.6671,-1.8202;1.7052,.2789,-1.8919;3.1802,-.0879,-1.8184;.0353,-.9114,.1439;.0115,-.5468,-1.2333;1.1899,-1.5873,.4266;-1.1108,-1.5937,.4551; -705.40284246 565.75129007 -1271.15413254 -2105.46280086 834.30866833 -1406.58842557 701.18558311 2.00601447 41.000067227749 41.000067227749 82.000134455499 -44.217543314159 -3.736999077418 -47.954542391577 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9877 -681.4543 -681.4411 -531.5165 -531.1182 -531.0987 -531.0379 -531.0021 -192.3131 -35.6948 -34.4225 -34.3256 -31.8646 -31.2987 -31.1498 -30.8553 -30.6769 -17.8935 -17.7496 -17.1147 -16.9110 -16.8005 -16.7183 -16.0272 -15.2985 -15.0195 -13.8355 -13.5804 -13.1453 -12.9542 -12.7815 -12.5488 -12.4645 -11.9793 -11.8382 -11.5474 -11.4887 -10.9887 -10.8579 -10.7022 -10.6296 2.5003 2.9733 3.7550 4.0336 5.2871 6.1018 6.4675 7.2116 7.7065 7.9499 8.1361 8.7294 9.5164 10.3712 10.9180 13.0394 14.3057 15.1419 21.5399 22.2110 22.5520 22.8879 23.2889 24.1632 24.6968 25.1664 25.3651 26.1429 26.3387 26.7252 27.3979 27.6935 28.1783 29.5959 29.6537 30.2076 30.4517 30.9815 31.0636 31.3356 31.8463 32.4032 32.4427 32.6999 33.3773 33.5974 33.7766 34.5150 34.7327 35.2239 35.6213 36.0989 36.5944 36.7163 36.9489 37.6881 39.5493 40.1816 40.5543 42.2231 45.0197 45.8163 45.9026 46.6807 47.2167 47.3026 47.4964 47.6051 47.7258 47.8201 47.8551 48.0919 48.3414 48.3539 48.5963 48.7175 48.8942 48.9123 49.5184 51.9417 52.0682 52.3147 52.8401 53.5817 56.6230 57.2449 59.1574 65.0296 65.6484 66.8478 67.8807 68.1196 68.3148 69.0663 69.5484 72.2269 72.3849 73.7040 73.9044 75.3535 79.0994 82.3544 88.4446 88.9166 89.7214 269.9451 687.2911 688.4116 692.4962 693.8148 697.6397 890.2618 892.1812 900.2501 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 0.513124 -0.861507 0.437752 -0.833033 0.455555 0.466294 0.446341 -0.805309 0.508132 -0.862794 0.434572 0.465925 -0.840929 0.462064 0.435288 0.728108 -0.427144 -0.359866 -0.362572 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 0.4869 8.8615 0.5622 8.8330 0.5444 0.5337 0.5537 8.8053 0.4919 8.8628 0.5654 0.5341 8.8409 0.5379 0.5647 4.2719 9.4271 9.3599 9.3626 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 0.5131 -0.8615 0.4378 -0.8330 0.4556 0.4663 0.4463 -0.8053 0.5081 -0.8628 0.4346 0.4659 -0.8409 0.4621 0.4353 0.7281 -0.4271 -0.3599 -0.3626 0.7607 1.6984 0.7905 1.7222 0.7937 0.8057 0.7865 1.8316 0.7662 1.6915 0.7930 0.8059 1.7058 0.7946 0.7921 3.6247 0.9807 1.0529 1.0497 0.7607 1.6984 0.7905 1.7222 0.7937 0.8057 0.7865 1.8316 0.7662 1.6915 0.7930 0.8059 1.7058 0.7946 0.7921 3.6247 0.9807 1.0529 1.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5376 0.2172 0.7886 0.6495 0.2179 0.7432 0.7789 0.1584 0.1547 0.5421 0.6984 0.7909 0.6463 0.7198 0.7927 0.8176 1.0144 1.0027 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006941508 -705.342833632954 0.67769 0.01415 0.69185 11.86193 -10.94018 0.92175 -2.24682 1.81284 -0.43398 1.23151 3.13025 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:-.7584,.9847,.8607;2.2229,1.6709,.6553;2.9125,1.3433,1.2374;-2.8849,.2387,-1.4225;-2.0253,-.0311,-1.7653;2.4804,1.404,-.2582;-3.195,-.5411,-.9529;.0506,.374,.9714;.9126,.9112,.9024;-1.9922,1.8344,.5505;-1.8163,2.7176,.2194;-2.4435,1.3438,-.1761;2.5874,.6671,-1.8202;1.7053,.2789,-1.8917;3.1803,-.088,-1.8184;.0353,-.9115,.1439;.0117,-.5469,-1.2333;1.1898,-1.5874,.4268;-1.1109,-1.5936,.4549; 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 565.7470157068 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 2.024e-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 0.010 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:-.7584,.9847,.8607;2.2229,1.6709,.6553;2.9125,1.3433,1.2374;-2.8849,.2387,-1.4225;-2.0253,-.0311,-1.7653;2.4804,1.404,-.2582;-3.195,-.5411,-.9529;.0506,.374,.9714;.9126,.9112,.9024;-1.9922,1.8344,.5505;-1.8163,2.7176,.2194;-2.4435,1.3438,-.1761;2.5874,.6671,-1.8202;1.7053,.2789,-1.8917;3.1803,-.088,-1.8184;.0353,-.9115,.1439;.0117,-.5469,-1.2333;1.1898,-1.5874,.4268;-1.1109,-1.5936,.4549; -705.40283080 565.74701571 -1271.14984651 -2105.45445640 834.30460988 -1406.58838893 701.18555812 2.00601449 41.000067180817 41.000067180817 82.000134361634 -44.217570000971 -3.736999196221 -47.954569197191 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9846 -681.4596 -681.4404 -531.5079 -531.1203 -531.0948 -531.0400 -531.0038 -192.3125 -35.6945 -34.4219 -34.3265 -31.8624 -31.2986 -31.1495 -30.8553 -30.6768 -17.8915 -17.7483 -17.1150 -16.9111 -16.7996 -16.7186 -16.0262 -15.2982 -15.0197 -13.8354 -13.5802 -13.1444 -12.9542 -12.7812 -12.5488 -12.4646 -11.9791 -11.8385 -11.5459 -11.4887 -10.9882 -10.8580 -10.7016 -10.6298 2.5004 2.9733 3.7551 4.0335 5.2872 6.1014 6.4684 7.2115 7.7065 7.9504 8.1361 8.7298 9.5175 10.3725 10.9189 13.0397 14.3063 15.1421 21.5404 22.2109 22.5520 22.8885 23.2891 24.1632 24.6971 25.1670 25.3653 26.1433 26.3389 26.7254 27.3979 27.6935 28.1784 29.5961 29.6538 30.2075 30.4522 30.9815 31.0635 31.3358 31.8464 32.4037 32.4426 32.7003 33.3774 33.5974 33.7768 34.5147 34.7331 35.2237 35.6225 36.0996 36.5947 36.7165 36.9492 37.6879 39.5482 40.1826 40.5551 42.2238 45.0206 45.8166 45.9026 46.6807 47.2168 47.3029 47.4970 47.6054 47.7254 47.8208 47.8558 48.0919 48.3414 48.3539 48.5967 48.7177 48.8950 48.9123 49.5192 51.9415 52.0681 52.3164 52.8401 53.5821 56.6230 57.2455 59.1584 65.0279 65.6501 66.8486 67.8809 68.1197 68.3149 69.0668 69.5491 72.2262 72.3865 73.7033 73.9046 75.3556 79.1018 82.3555 88.4452 88.9165 89.7216 269.9457 687.2907 688.4123 692.4968 693.8137 697.6455 890.2628 892.1794 900.2498 -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 0.513116 -0.861525 0.437757 -0.833035 0.455560 0.466294 0.446350 -0.805254 0.508115 -0.862806 0.434572 0.465931 -0.840913 0.462055 0.435279 0.728104 -0.427142 -0.359861 -0.362600 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 0.4869 8.8615 0.5622 8.8330 0.5444 0.5337 0.5536 8.8053 0.4919 8.8628 0.5654 0.5341 8.8409 0.5379 0.5647 4.2719 9.4271 9.3599 9.3626 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 0.5131 -0.8615 0.4378 -0.8330 0.4556 0.4663 0.4464 -0.8053 0.5081 -0.8628 0.4346 0.4659 -0.8409 0.4621 0.4353 0.7281 -0.4271 -0.3599 -0.3626 0.7607 1.6983 0.7904 1.7222 0.7937 0.8057 0.7865 1.8316 0.7662 1.6915 0.7930 0.8059 1.7058 0.7946 0.7922 3.6247 0.9807 1.0529 1.0497 0.7607 1.6983 0.7904 1.7222 0.7937 0.8057 0.7865 1.8316 0.7662 1.6915 0.7930 0.8059 1.7058 0.7946 0.7922 3.6247 0.9807 1.0529 1.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5376 0.2172 0.7886 0.6495 0.2179 0.7433 0.7789 0.1584 0.1547 0.5421 0.6985 0.7909 0.6463 0.7198 0.7927 0.8176 1.0144 1.0026 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006941350 -705.342824453425 0.67790 0.01392 0.69182 11.86237 -10.94052 0.92186 -2.24701 1.81279 -0.43422 1.23166 3.13064 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:-.7583,.9846,.8608;2.2228,1.6712,.655;2.9125,1.3439,1.2373;-2.8848,.2389,-1.4226;-2.0252,-.0312,-1.7652;2.4805,1.4041,-.2584;-3.1951,-.5408,-.9529;.0507,.3739,.9714;.9126,.9112,.9023;-1.9923,1.8342,.5508;-1.8165,2.7175,.2197;-2.4437,1.3437,-.1758;2.5878,.6668,-1.8201;1.7056,.2789,-1.8916;3.1804,-.0885,-1.8181;.0353,-.9115,.1438;.0116,-.5468,-1.2334;1.1897,-1.5875,.4266;-1.111,-1.5936,.4548; 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 565.7454426768 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 2.024e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 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:-.7583,.9846,.8608;2.2228,1.6712,.655;2.9125,1.3439,1.2373;-2.8848,.2389,-1.4226;-2.0252,-.0312,-1.7652;2.4805,1.4041,-.2584;-3.1951,-.5408,-.9529;.0507,.3739,.9714;.9126,.9112,.9023;-1.9923,1.8342,.5508;-1.8165,2.7175,.2197;-2.4437,1.3437,-.1758;2.5878,.6668,-1.8201;1.7056,.2789,-1.8916;3.1804,-.0885,-1.8181;.0353,-.9115,.1438;.0116,-.5468,-1.2334;1.1897,-1.5875,.4266;-1.111,-1.5936,.4548; -705.40283557 565.74544268 -1271.14827825 -2105.45134169 834.30306344 -1406.58840272 701.18556715 2.00601448 41.000066955789 41.000066955789 82.000133911578 -44.217559796831 -3.736998683849 -47.954558480680 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 -681.9870 -681.4548 -681.4409 -531.5148 -531.1182 -531.0980 -531.0380 -531.0020 -192.3128 -35.6945 -34.4223 -34.3257 -31.8640 -31.2986 -31.1496 -30.8552 -30.6766 -17.8929 -17.7494 -17.1150 -16.9106 -16.7999 -16.7181 -16.0268 -15.2983 -15.0194 -13.8355 -13.5802 -13.1450 -12.9540 -12.7813 -12.5487 -12.4644 -11.9791 -11.8382 -11.5469 -11.4886 -10.9886 -10.8579 -10.7020 -10.6291 2.5004 2.9734 3.7551 4.0336 5.2871 6.1016 6.4677 7.2114 7.7065 7.9504 8.1359 8.7297 9.5166 10.3720 10.9182 13.0398 14.3063 15.1421 21.5406 22.2105 22.5523 22.8880 23.2886 24.1633 24.6973 25.1665 25.3653 26.1434 26.3392 26.7257 27.3978 27.6936 28.1783 29.5959 29.6536 30.2079 30.4520 30.9809 31.0638 31.3352 31.8463 32.4040 32.4428 32.7004 33.3771 33.5971 33.7766 34.5151 34.7329 35.2239 35.6230 36.0994 36.5941 36.7165 36.9490 37.6880 39.5486 40.1822 40.5543 42.2238 45.0209 45.8158 45.9020 46.6807 47.2170 47.3027 47.4968 47.6053 47.7255 47.8202 47.8557 48.0918 48.3419 48.3541 48.5968 48.7177 48.8949 48.9118 49.5190 51.9415 52.0678 52.3156 52.8399 53.5821 56.6228 57.2452 59.1573 65.0289 65.6485 66.8482 67.8809 68.1200 68.3140 69.0665 69.5488 72.2271 72.3860 73.7030 73.9041 75.3541 79.1006 82.3545 88.4450 88.9166 89.7218 269.9454 687.2911 688.4120 692.4958 693.8142 697.6409 890.2620 892.1812 900.2508 -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 0.513125 -0.861514 0.437748 -0.833032 0.455562 0.466291 0.446337 -0.805290 0.508122 -0.862791 0.434566 0.465926 -0.840924 0.462061 0.435295 0.728107 -0.427147 -0.359852 -0.362588 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 0.4869 8.8615 0.5623 8.8330 0.5444 0.5337 0.5537 8.8053 0.4919 8.8628 0.5654 0.5341 8.8409 0.5379 0.5647 4.2719 9.4271 9.3599 9.3626 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 0.5131 -0.8615 0.4377 -0.8330 0.4556 0.4663 0.4463 -0.8053 0.5081 -0.8628 0.4346 0.4659 -0.8409 0.4621 0.4353 0.7281 -0.4271 -0.3599 -0.3626 0.7607 1.6983 0.7905 1.7222 0.7937 0.8057 0.7865 1.8316 0.7662 1.6915 0.7930 0.8059 1.7058 0.7946 0.7921 3.6247 0.9807 1.0529 1.0497 0.7607 1.6983 0.7905 1.7222 0.7937 0.8057 0.7865 1.8316 0.7662 1.6915 0.7930 0.8059 1.7058 0.7946 0.7921 3.6247 0.9807 1.0529 1.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5376 0.2172 0.7886 0.6495 0.2179 0.7433 0.7789 0.1584 0.1547 0.5421 0.6984 0.7909 0.6463 0.7198 0.7927 0.8176 1.0144 1.0026 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006941320 -705.342828664498 0.67810 0.01344 0.69154 11.86256 -10.94054 0.92202 -2.24554 1.81204 -0.43350 1.23136 3.12988 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:-.7583,.9846,.8608;2.2228,1.6712,.655;2.9125,1.3439,1.2373;-2.8848,.2389,-1.4226;-2.0252,-.0312,-1.7652;2.4805,1.4041,-.2584;-3.1951,-.5408,-.9529;.0507,.3739,.9714;.9126,.9112,.9023;-1.9923,1.8342,.5508;-1.8165,2.7175,.2197;-2.4437,1.3437,-.1758;2.5878,.6668,-1.8201;1.7056,.2789,-1.8916;3.1804,-.0885,-1.8181;.0353,-.9115,.1438;.0116,-.5468,-1.2334;1.1897,-1.5875,.4266;-1.111,-1.5936,.4548; 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 565.7454426768 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 2.024e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 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:-.7583,.9846,.8608;2.2228,1.6712,.655;2.9125,1.3439,1.2373;-2.8848,.2389,-1.4226;-2.0252,-.0312,-1.7652;2.4805,1.4041,-.2584;-3.1951,-.5408,-.9529;.0507,.3739,.9714;.9126,.9112,.9023;-1.9923,1.8342,.5508;-1.8165,2.7175,.2197;-2.4437,1.3437,-.1758;2.5878,.6668,-1.8201;1.7056,.2789,-1.8916;3.1804,-.0885,-1.8181;.0353,-.9115,.1438;.0116,-.5468,-1.2334;1.1897,-1.5875,.4266;-1.111,-1.5936,.4548; 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