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:-.911,1.1962,-.686;1.9403,1.902,.4177;2.5314,2.3931,-.1584;-2.6914,.1343,1.7595;-1.9886,-.5018,1.5775;2.45,1.1165,.7324;-2.4276,.5836,2.5641;.0108,.7674,-.8037;.7478,1.2839,-.3259;-2.3501,1.6242,-.461;-2.8782,1.2232,-1.158;-2.6048,1.1554,.3688;3.0773,-.4505,1.0282;2.7129,-.9212,.2667;2.6133,-.8288,1.7792;-.0019,-.7435,-.5731;1.2128,-1.2338,-1.0315;-.1217,-.9897,.8039;-1.0793,-1.2378,-1.2527; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 564.8449638342 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 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.911,1.1962,-.686;1.9403,1.902,.4177;2.5314,2.3931,-.1584;-2.6914,.1343,1.7595;-1.9886,-.5018,1.5775;2.45,1.1165,.7324;-2.4276,.5836,2.5641;.0108,.7674,-.8037;.7478,1.2839,-.3259;-2.3501,1.6242,-.461;-2.8782,1.2232,-1.158;-2.6048,1.1554,.3688;3.0773,-.4505,1.0282;2.7129,-.9212,.2667;2.6133,-.8288,1.7792;-.0019,-.7435,-.5731;1.2128,-1.2338,-1.0315;-.1217,-.9897,.8039;-1.0793,-1.2378,-1.2527; -705.40410554 564.84496383 -1270.24906937 -2103.75444969 833.50538032 -1406.58739904 701.18329350 2.00601956 40.999960600533 40.999960600533 81.999921201066 -44.217757197601 -3.737622704714 -47.955379902314 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 -681.7701 -681.6698 -681.3882 -531.4624 -531.0776 -531.0230 -531.0049 -530.9808 -192.2825 -35.6737 -34.4056 -34.3187 -31.8029 -31.2531 -31.1170 -30.7931 -30.6201 -17.9119 -17.6780 -16.9802 -16.9364 -16.7982 -16.6934 -15.9610 -15.2926 -15.0154 -13.8272 -13.5487 -13.1283 -12.8206 -12.6922 -12.5019 -12.4628 -12.0415 -11.8413 -11.4910 -11.3786 -10.9582 -10.8438 -10.6893 -10.6036 2.6144 2.9991 3.8415 4.0079 5.5085 5.7686 6.5587 7.4741 7.7420 8.1278 8.2202 8.8597 9.7690 10.2321 10.9443 13.0791 14.2856 15.1422 21.5125 22.3096 22.3640 23.1663 23.8796 24.0701 24.6587 24.9152 25.2411 26.0368 26.2729 26.4889 27.1559 27.8225 28.1878 29.7312 29.9332 30.1534 30.7401 31.1461 31.1645 31.7195 31.7924 32.2266 32.4299 32.7400 33.7070 33.8232 34.0234 34.1648 34.5796 34.9867 35.6084 35.7131 36.3614 36.7720 37.4316 37.5695 40.0144 40.2127 40.8159 41.9620 45.1374 45.7924 45.9039 46.7909 47.2228 47.5005 47.5082 47.5894 47.7739 47.8676 47.9735 48.1130 48.3023 48.6683 48.7645 48.8674 49.0123 49.1445 49.4437 51.7062 52.1135 52.6667 52.8347 53.6679 56.4506 57.1090 59.1987 65.2056 65.6461 67.1419 67.5591 67.6286 68.2255 69.3313 69.6656 72.5759 72.6781 73.7342 74.0074 75.5136 78.7603 82.3219 88.5091 88.9561 89.6613 270.1077 687.3617 688.4927 692.6151 693.9114 697.6975 890.5663 892.0481 900.1189 -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 0.512049 -0.865215 0.436176 -0.839661 0.463663 0.465818 0.433002 -0.810168 0.508939 -0.859537 0.443359 0.466725 -0.839771 0.464503 0.438584 0.730109 -0.381303 -0.409357 -0.357914 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 0.4880 8.8652 0.5638 8.8397 0.5363 0.5342 0.5670 8.8102 0.4911 8.8595 0.5566 0.5333 8.8398 0.5355 0.5614 4.2699 9.3813 9.4094 9.3579 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 0.5120 -0.8652 0.4362 -0.8397 0.4637 0.4658 0.4330 -0.8102 0.5089 -0.8595 0.4434 0.4667 -0.8398 0.4645 0.4386 0.7301 -0.3813 -0.4094 -0.3579 0.7604 1.6907 0.7915 1.7017 0.7898 0.8068 0.7935 1.8248 0.7653 1.7078 0.7865 0.8048 1.7146 0.7918 0.7911 3.6233 1.0342 0.9983 1.0555 0.7604 1.6907 0.7915 1.7017 0.7898 0.8068 0.7935 1.8248 0.7653 1.7078 0.7865 0.8048 1.7146 0.7918 0.7911 3.6233 1.0342 0.9983 1.0555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5329 0.2228 0.7901 0.6439 0.2194 0.7252 0.7942 0.1521 0.1619 0.5397 0.6983 0.7835 0.6514 0.7211 0.7878 0.9280 0.8910 1.0158 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 -0.006877853 -705.343377612704 0.21115 -0.05921 0.15193 10.24152 -9.21132 1.03020 6.42243 -5.49137 0.93107 1.39688 3.55059 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:-.9105,1.1966,-.6825;1.9395,1.903,.4157;2.5315,2.3912,-.1609;-2.6892,.1329,1.7561;-1.9862,-.5039,1.5768;2.4477,1.118,.7334;-2.4285,.5807,2.5633;.0102,.7668,-.8033;.7485,1.2829,-.3283;-2.3498,1.6269,-.4592;-2.8769,1.2273,-1.157;-2.6048,1.1557,.3682;3.0779,-.4495,1.029;2.7126,-.9234,.2699;2.6136,-.8245,1.7817;-.0025,-.7444,-.5739;1.2112,-1.2351,-1.0334;-.1205,-.9912,.8042;-1.0817,-1.2374,-1.2519; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 564.8231512751 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 2.078e-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:-.9105,1.1966,-.6825;1.9395,1.903,.4157;2.5315,2.3912,-.1609;-2.6892,.1329,1.7561;-1.9862,-.5039,1.5768;2.4477,1.118,.7334;-2.4285,.5807,2.5633;.0102,.7668,-.8033;.7485,1.2829,-.3283;-2.3498,1.6269,-.4592;-2.8769,1.2273,-1.157;-2.6048,1.1557,.3682;3.0779,-.4495,1.029;2.7126,-.9234,.2699;2.6136,-.8245,1.7817;-.0025,-.7444,-.5739;1.2112,-1.2351,-1.0334;-.1205,-.9912,.8042;-1.0817,-1.2374,-1.2519; -705.40408028 564.82315128 -1270.22723155 -2103.70972019 833.48248863 -1406.58824521 701.18416493 2.00601827 40.999964510940 40.999964510940 81.999929021879 -44.217882086546 -3.737594935937 -47.955477022482 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 -681.7668 -681.6731 -681.3898 -531.4629 -531.0783 -531.0224 -530.9966 -530.9858 -192.2872 -35.6704 -34.4048 -34.3166 -31.8079 -31.2534 -31.1167 -30.7949 -30.6242 -17.9151 -17.6802 -16.9750 -16.9369 -16.7977 -16.6953 -15.9594 -15.2905 -15.0145 -13.8267 -13.5502 -13.1279 -12.8200 -12.6906 -12.5039 -12.4637 -12.0412 -11.8433 -11.4918 -11.3785 -10.9596 -10.8440 -10.6896 -10.6039 2.6149 2.9983 3.8432 4.0108 5.5068 5.7637 6.5599 7.4706 7.7497 8.1323 8.2209 8.8545 9.7713 10.2298 10.9402 13.0674 14.2900 15.1328 21.5227 22.3041 22.3643 23.1651 23.8786 24.0684 24.6629 24.9210 25.2476 26.0343 26.2691 26.4910 27.1593 27.8233 28.1938 29.7300 29.9388 30.1527 30.7366 31.1434 31.1738 31.7041 31.8066 32.2305 32.4421 32.7437 33.7048 33.8220 34.0255 34.1648 34.5779 34.9833 35.6084 35.7107 36.3625 36.7705 37.4248 37.5669 40.0115 40.2118 40.8101 41.9660 45.1347 45.7848 45.8958 46.7880 47.2220 47.4985 47.5068 47.5870 47.7722 47.8666 47.9672 48.1122 48.3036 48.6613 48.7538 48.8548 49.0072 49.1390 49.4452 51.7029 52.1122 52.6638 52.8344 53.6708 56.4558 57.1053 59.1880 65.2030 65.6271 67.1292 67.5540 67.6538 68.2188 69.3327 69.6570 72.5577 72.6634 73.7867 74.0068 75.5229 78.7849 82.3145 88.4821 88.9456 89.6622 270.0892 687.3640 688.4868 692.6162 693.9184 697.7042 890.5547 892.0461 900.1105 -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 0.511946 -0.865084 0.436253 -0.839804 0.463734 0.465690 0.432936 -0.810120 0.508939 -0.859503 0.443238 0.466863 -0.839562 0.464439 0.438484 0.730784 -0.380955 -0.410187 -0.358091 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 0.4881 8.8651 0.5637 8.8398 0.5363 0.5343 0.5671 8.8101 0.4911 8.8595 0.5568 0.5331 8.8396 0.5356 0.5615 4.2692 9.3810 9.4102 9.3581 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 0.5119 -0.8651 0.4363 -0.8398 0.4637 0.4657 0.4329 -0.8101 0.5089 -0.8595 0.4432 0.4669 -0.8396 0.4644 0.4385 0.7308 -0.3810 -0.4102 -0.3581 0.7606 1.6910 0.7914 1.7014 0.7898 0.8069 0.7936 1.8248 0.7654 1.7079 0.7866 0.8047 1.7147 0.7917 0.7911 3.6224 1.0347 0.9972 1.0554 0.7606 1.6910 0.7914 1.7014 0.7898 0.8069 0.7936 1.8248 0.7654 1.7079 0.7866 0.8047 1.7147 0.7917 0.7911 3.6224 1.0347 0.9972 1.0554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5330 0.2230 0.7901 0.6443 0.2194 0.7249 0.7943 0.1520 0.1617 0.5398 0.6982 0.7836 0.6514 0.7215 0.7879 0.9290 0.8896 1.0156 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 -0.006878225 -705.343386304907 0.21723 -0.06307 0.15416 10.24529 -9.21803 1.02726 6.42988 -5.49446 0.93541 1.39786 3.55309 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:-.9098,1.197,-.6808;1.94,1.9052,.4095;2.5304,2.3902,-.1704;-2.6865,.126,1.7499;-1.9801,-.5075,1.5711;2.449,1.1217,.7278;-2.4303,.5715,2.5609;.0091,.7648,-.8026;.7477,1.2804,-.3298;-2.3479,1.6345,-.453;-2.8752,1.2393,-1.1524;-2.6025,1.1574,.3704;3.0776,-.4473,1.036;2.7141,-.9262,.2792;2.6102,-.8169,1.7896;-.0043,-.7468,-.5753;1.2078,-1.2381,-1.0351;-.1209,-.9953,.8049;-1.0861,-1.237,-1.2521; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 564.7078609358 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 2.080e-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 0.009 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:-.9098,1.197,-.6808;1.94,1.9052,.4095;2.5304,2.3902,-.1704;-2.6865,.126,1.7499;-1.9801,-.5075,1.5711;2.449,1.1217,.7278;-2.4303,.5715,2.5609;.0091,.7648,-.8026;.7477,1.2804,-.3298;-2.3479,1.6345,-.453;-2.8752,1.2393,-1.1524;-2.6025,1.1574,.3704;3.0776,-.4473,1.036;2.7141,-.9262,.2792;2.6102,-.8169,1.7896;-.0043,-.7468,-.5753;1.2078,-1.2381,-1.0351;-.1209,-.9953,.8049;-1.0861,-1.237,-1.2521; -705.40401535 564.70786094 -1270.11187629 -2103.47195235 833.36007606 -1406.58900027 701.18498491 2.00601700 40.999966384703 40.999966384703 81.999932769406 -44.217950056906 -3.737507380503 -47.955457437409 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 -681.7638 -681.6809 -681.3955 -531.4693 -531.0743 -531.0256 -530.9940 -530.9912 -192.2977 -35.6678 -34.4071 -34.3151 -31.8199 -31.2543 -31.1169 -30.7985 -30.6327 -17.9231 -17.6894 -16.9685 -16.9386 -16.7949 -16.6969 -15.9600 -15.2902 -15.0159 -13.8257 -13.5522 -13.1260 -12.8220 -12.6907 -12.5101 -12.4678 -12.0438 -11.8501 -11.4956 -11.3821 -10.9633 -10.8428 -10.6923 -10.6073 2.6147 2.9964 3.8417 4.0123 5.5092 5.7536 6.5564 7.4613 7.7564 8.1331 8.2234 8.8430 9.7661 10.2260 10.9310 13.0466 14.3006 15.1166 21.5362 22.3050 22.3643 23.1594 23.8818 24.0698 24.6717 24.9292 25.2547 26.0335 26.2661 26.4966 27.1673 27.8208 28.2041 29.7248 29.9364 30.1521 30.7337 31.1393 31.1857 31.6843 31.8070 32.2323 32.4586 32.7426 33.6920 33.8212 34.0266 34.1616 34.5835 34.9697 35.6073 35.7114 36.3631 36.7609 37.4122 37.5605 40.0172 40.1974 40.7958 41.9687 45.1288 45.7646 45.8809 46.7809 47.2176 47.5010 47.5069 47.5814 47.7633 47.8631 47.9606 48.1113 48.2921 48.6423 48.7400 48.8323 48.9968 49.1273 49.4607 51.6994 52.1177 52.6504 52.8297 53.6737 56.4643 57.0945 59.1661 65.2307 65.5767 67.1062 67.5369 67.6808 68.2326 69.3251 69.6388 72.5150 72.6651 73.8378 73.9918 75.5268 78.8151 82.2965 88.4302 88.9261 89.6699 270.0557 687.3669 688.4810 692.6235 693.9292 697.7012 890.5281 892.0422 900.0945 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 0.511681 -0.864813 0.436288 -0.840151 0.463956 0.465525 0.432711 -0.810003 0.509004 -0.859486 0.443028 0.466832 -0.839060 0.464104 0.438503 0.732035 -0.379961 -0.411849 -0.358341 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 0.4883 8.8648 0.5637 8.8402 0.5360 0.5345 0.5673 8.8100 0.4910 8.8595 0.5570 0.5332 8.8391 0.5359 0.5615 4.2680 9.3800 9.4118 9.3583 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 0.5117 -0.8648 0.4363 -0.8402 0.4640 0.4655 0.4327 -0.8100 0.5090 -0.8595 0.4430 0.4668 -0.8391 0.4641 0.4385 0.7320 -0.3800 -0.4118 -0.3583 0.7612 1.6913 0.7913 1.7010 0.7898 0.8070 0.7937 1.8247 0.7655 1.7079 0.7867 0.8048 1.7149 0.7916 0.7911 3.6208 1.0358 0.9952 1.0552 0.7612 1.6913 0.7913 1.7010 0.7898 0.8070 0.7937 1.8247 0.7655 1.7079 0.7867 0.8048 1.7149 0.7916 0.7911 3.6208 1.0358 0.9952 1.0552 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5332 0.2233 0.7901 0.6452 0.2192 0.7239 0.7945 0.1523 0.1610 0.5401 0.6979 0.7839 0.6513 0.7228 0.7879 0.9315 0.8863 1.0153 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 -0.006877330 -705.343389952225 0.23617 -0.07385 0.16232 10.26285 -9.23472 1.02814 6.43326 -5.50398 0.92928 1.39534 3.54666 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:-.9094,1.1975,-.6795;1.9416,1.9068,.4043;2.5334,2.3878,-.1782;-2.6859,.121,1.7477;-1.9784,-.5106,1.5659;2.4492,1.125,.7289;-2.4301,.5635,2.5598;.0083,.7636,-.803;.7481,1.2797,-.3327;-2.3466,1.6383,-.45;-2.877,1.2473,-1.1499;-2.6009,1.1586,.3727;3.0768,-.4455,1.0404;2.7163,-.9278,.2846;2.6071,-.8121,1.794;-.0057,-.7479,-.5756;1.2056,-1.2395,-1.0355;-.1217,-.9962,.8052;-1.0884,-1.2369,-1.2513; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 564.6526074571 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 0.008 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:-.9094,1.1975,-.6795;1.9416,1.9068,.4043;2.5334,2.3878,-.1782;-2.6859,.121,1.7477;-1.9784,-.5106,1.5659;2.4492,1.125,.7289;-2.4301,.5635,2.5598;.0083,.7636,-.803;.7481,1.2797,-.3327;-2.3466,1.6383,-.45;-2.877,1.2473,-1.1499;-2.6009,1.1586,.3727;3.0768,-.4455,1.0404;2.7163,-.9278,.2846;2.6071,-.8121,1.794;-.0057,-.7479,-.5756;1.2056,-1.2395,-1.0355;-.1217,-.9962,.8052;-1.0884,-1.2369,-1.2513; -705.40398683 564.65260746 -1270.05659428 -2103.36410729 833.30751301 -1406.58781965 701.18383282 2.00601861 40.999966955295 40.999966955295 81.999933910589 -44.217799407863 -3.737461021160 -47.955260429024 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 -681.7608 -681.6789 -681.3938 -531.4733 -531.0654 -531.0304 -530.9961 -530.9930 -192.2950 -35.6668 -34.4064 -34.3137 -31.8194 -31.2515 -31.1169 -30.7973 -30.6314 -17.9206 -17.6918 -16.9664 -16.9370 -16.7901 -16.7013 -15.9601 -15.2894 -15.0153 -13.8234 -13.5508 -13.1223 -12.8215 -12.6894 -12.5109 -12.4663 -12.0417 -11.8496 -11.4943 -11.3813 -10.9640 -10.8415 -10.6920 -10.6066 2.6146 2.9953 3.8384 4.0107 5.5128 5.7514 6.5526 7.4600 7.7477 8.1268 8.2229 8.8429 9.7605 10.2291 10.9317 13.0472 14.3112 15.1233 21.5516 22.3020 22.3668 23.1566 23.8785 24.0729 24.6713 24.9268 25.2635 26.0318 26.2681 26.4997 27.1702 27.8139 28.2072 29.7216 29.9350 30.1558 30.7244 31.1402 31.1928 31.6681 31.8062 32.2319 32.4630 32.7394 33.6832 33.8210 34.0233 34.1630 34.5872 34.9625 35.6108 35.7103 36.3585 36.7595 37.4152 37.5601 40.0241 40.1937 40.7937 41.9729 45.1334 45.7690 45.8844 46.7798 47.2190 47.5048 47.5089 47.5821 47.7666 47.8629 47.9556 48.1140 48.2933 48.6361 48.7295 48.8321 48.9974 49.1242 49.4697 51.6976 52.1300 52.6483 52.8264 53.6720 56.4817 57.0947 59.1665 65.2572 65.5491 67.1111 67.5383 67.6726 68.1953 69.3212 69.6403 72.5006 72.6887 73.8173 73.9642 75.5169 78.8157 82.2980 88.4259 88.9278 89.6847 270.0588 687.3653 688.4790 692.6096 693.9114 697.6931 890.5294 892.0514 900.1021 -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 0.511642 -0.864746 0.436356 -0.840312 0.464090 0.465546 0.432595 -0.809997 0.509035 -0.859546 0.442984 0.466714 -0.838766 0.463919 0.438502 0.731968 -0.379509 -0.412254 -0.358221 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 0.4884 8.8647 0.5636 8.8403 0.5359 0.5345 0.5674 8.8100 0.4910 8.8595 0.5570 0.5333 8.8388 0.5361 0.5615 4.2680 9.3795 9.4123 9.3582 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 0.5116 -0.8647 0.4364 -0.8403 0.4641 0.4655 0.4326 -0.8100 0.5090 -0.8595 0.4430 0.4667 -0.8388 0.4639 0.4385 0.7320 -0.3795 -0.4123 -0.3582 0.7612 1.6914 0.7913 1.7009 0.7899 0.8070 0.7938 1.8247 0.7655 1.7077 0.7867 0.8049 1.7150 0.7915 0.7911 3.6208 1.0362 0.9948 1.0553 0.7612 1.6914 0.7913 1.7009 0.7899 0.8070 0.7938 1.8247 0.7655 1.7077 0.7867 0.8049 1.7150 0.7915 0.7911 3.6208 1.0362 0.9948 1.0553 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5333 0.2233 0.7900 0.6456 0.2190 0.7232 0.7945 0.1525 0.1605 0.5403 0.6976 0.7839 0.6512 0.7237 0.7879 0.9329 0.8852 1.0154 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 -0.006875818 -705.343394270032 0.24995 -0.08125 0.16870 10.26921 -9.24146 1.02775 6.43243 -5.50480 0.92764 1.39472 3.54510 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:-.9094,1.1975,-.6795;1.9416,1.9068,.4043;2.5334,2.3878,-.1782;-2.6859,.121,1.7477;-1.9784,-.5106,1.5659;2.4492,1.125,.7289;-2.4301,.5635,2.5598;.0083,.7636,-.803;.7481,1.2797,-.3327;-2.3466,1.6383,-.45;-2.877,1.2473,-1.1499;-2.6009,1.1586,.3727;3.0768,-.4455,1.0404;2.7163,-.9278,.2846;2.6071,-.8121,1.794;-.0057,-.7479,-.5756;1.2056,-1.2395,-1.0355;-.1217,-.9962,.8052;-1.0884,-1.2369,-1.2513; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 564.6526074571 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 0.008 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9094,1.1975,-.6795;1.9416,1.9068,.4043;2.5334,2.3878,-.1782;-2.6859,.121,1.7477;-1.9784,-.5106,1.5659;2.4492,1.125,.7289;-2.4301,.5635,2.5598;.0083,.7636,-.803;.7481,1.2797,-.3327;-2.3466,1.6383,-.45;-2.877,1.2473,-1.1499;-2.6009,1.1586,.3727;3.0768,-.4455,1.0404;2.7163,-.9278,.2846;2.6071,-.8121,1.794;-.0057,-.7479,-.5756;1.2056,-1.2395,-1.0355;-.1217,-.9962,.8052;-1.0884,-1.2369,-1.2513; -705.40398310 564.65260746 -1270.05659056 -2103.36391112 833.30732056 -1406.58758045 701.18359734 2.00601895 40.999966953918 40.999966953918 81.999933907836 -44.217792685724 -3.737460679251 -47.955253364976 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 -681.7606 -681.6781 -681.3938 -531.4760 -531.0656 -531.0314 -530.9960 -530.9882 -192.2949 -35.6667 -34.4062 -34.3137 -31.8199 -31.2512 -31.1171 -30.7969 -30.6310 -17.9211 -17.6920 -16.9661 -16.9370 -16.7894 -16.7013 -15.9602 -15.2894 -15.0152 -13.8232 -13.5507 -13.1223 -12.8214 -12.6890 -12.5108 -12.4663 -12.0416 -11.8496 -11.4942 -11.3816 -10.9641 -10.8414 -10.6918 -10.6062 2.6146 2.9954 3.8386 4.0109 5.5128 5.7514 6.5525 7.4599 7.7478 8.1270 8.2229 8.8428 9.7604 10.2290 10.9316 13.0472 14.3112 15.1234 21.5516 22.3019 22.3670 23.1565 23.8785 24.0729 24.6716 24.9269 25.2634 26.0319 26.2681 26.4997 27.1702 27.8141 28.2074 29.7215 29.9352 30.1558 30.7244 31.1403 31.1930 31.6681 31.8066 32.2320 32.4631 32.7395 33.6831 33.8212 34.0236 34.1630 34.5872 34.9625 35.6108 35.7104 36.3586 36.7596 37.4152 37.5602 40.0241 40.1936 40.7937 41.9728 45.1335 45.7690 45.8844 46.7798 47.2192 47.5052 47.5089 47.5819 47.7671 47.8631 47.9554 48.1142 48.2934 48.6360 48.7294 48.8321 48.9976 49.1243 49.4698 51.6976 52.1300 52.6481 52.8265 53.6723 56.4818 57.0946 59.1662 65.2572 65.5491 67.1110 67.5383 67.6735 68.1950 69.3214 69.6403 72.5006 72.6887 73.8183 73.9639 75.5167 78.8153 82.2977 88.4260 88.9279 89.6847 270.0589 687.3657 688.4793 692.6099 693.9126 697.6916 890.5297 892.0517 900.1024 -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 0.511643 -0.864758 0.436362 -0.840319 0.464093 0.465552 0.432596 -0.810042 0.509047 -0.859478 0.442957 0.466692 -0.838762 0.463916 0.438501 0.731976 -0.379501 -0.412253 -0.358221 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 0.4884 8.8648 0.5636 8.8403 0.5359 0.5344 0.5674 8.8100 0.4910 8.8595 0.5570 0.5333 8.8388 0.5361 0.5615 4.2680 9.3795 9.4123 9.3582 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 0.5116 -0.8648 0.4364 -0.8403 0.4641 0.4656 0.4326 -0.8100 0.5090 -0.8595 0.4430 0.4667 -0.8388 0.4639 0.4385 0.7320 -0.3795 -0.4123 -0.3582 0.7612 1.6914 0.7913 1.7009 0.7899 0.8070 0.7938 1.8247 0.7655 1.7078 0.7867 0.8049 1.7150 0.7915 0.7911 3.6208 1.0363 0.9948 1.0553 0.7612 1.6914 0.7913 1.7009 0.7899 0.8070 0.7938 1.8247 0.7655 1.7078 0.7867 0.8049 1.7150 0.7915 0.7911 3.6208 1.0363 0.9948 1.0553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5332 0.2233 0.7900 0.6456 0.2190 0.7232 0.7945 0.1525 0.1605 0.5403 0.6976 0.7840 0.6512 0.7237 0.7879 0.9329 0.8852 1.0154 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 -0.006875818 -705.343390548400 0.24995 -0.08122 0.16873 10.26921 -9.24144 1.02778 6.43243 -5.50481 0.92762 1.39473 3.54513