Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.0952,1.846,-.8241;1.4546,1.8254,.1421;1.7082,1.2791,-1.4429;1.9833,.779,1.7894;-.4094,2.1677,2.9007;-.9963,1.4753,2.5558;-1.0403,.5588,-.654;.1785,1.3736,-.7944;-.8595,2.9968,2.7292;-1.8501,.8664,-1.0664;1.8471,1.7082,1.5821;1.0581,1.9644,2.1256;-.8513,-2.8371,-2.204;-1.3918,-2.3509,-1.5672;-.9602,-3.7609,-1.9702;2.4342,.3324,-2.2834;3.3928,.3471,-2.256;2.1397,-.5896,-2.0173;1.5929,-1.9426,-1.378;.7899,-2.2868,-1.8245;1.2774,-1.733,-.4921;-1.2734,-.3557,.4662;-2.0562,-1.4385,.0533;-.0186,-.8028,.909;-1.9332,.299,1.5267; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 805.2686702533 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 1.898e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.0952,1.846,-.8241;1.4546,1.8254,.1421;1.7082,1.2791,-1.4429;1.9833,.779,1.7894;-.4094,2.1677,2.9007;-.9963,1.4753,2.5558;-1.0403,.5588,-.654;.1785,1.3736,-.7944;-.8595,2.9968,2.7292;-1.8501,.8664,-1.0664;1.8471,1.7082,1.5821;1.0581,1.9644,2.1256;-.8513,-2.8371,-2.204;-1.3918,-2.3509,-1.5672;-.9602,-3.7609,-1.9702;2.4342,.3324,-2.2834;3.3928,.3471,-2.256;2.1397,-.5896,-2.0173;1.5929,-1.9426,-1.378;.7899,-2.2868,-1.8245;1.2774,-1.733,-.4921;-1.2734,-.3557,.4662;-2.0562,-1.4385,.0533;-.0186,-.8028,.909;-1.9332,.299,1.5267; -857.97798368 805.26867025 -1663.24665393 -2794.13100261 1130.88434867 -1710.78670721 852.80872353 2.00606145 50.999919083645 50.999919083645 101.999838167291 -54.243248120216 -4.636541626816 -58.879789747032 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6218 -681.5251 -681.4493 -531.7307 -530.9512 -530.8367 -530.8006 -530.5723 -530.5422 -530.3176 -192.0031 -35.4825 -34.2410 -34.1502 -32.2910 -31.0928 -30.8959 -30.6344 -30.5787 -30.2628 -30.0878 -17.7752 -17.6261 -17.4365 -16.8348 -16.7894 -16.7139 -16.4565 -16.1331 -15.7847 -15.1168 -15.0474 -14.1211 -13.4617 -13.2468 -12.8695 -12.8249 -12.6463 -12.5304 -12.3336 -12.1527 -11.8660 -11.7285 -11.3915 -11.1863 -10.8385 -10.7547 -10.4993 -10.3092 -10.2827 -10.1536 2.5188 3.2379 3.5726 3.9248 4.0604 5.1452 6.1675 6.2000 6.5055 7.6217 7.9267 8.4554 8.6115 9.0794 9.3775 9.9352 10.1994 11.0562 12.3334 13.4681 13.9894 15.1227 20.0631 21.0623 22.2399 22.5238 22.9519 23.6799 24.0531 24.2480 24.3840 24.7195 25.0261 25.5531 25.9745 26.2290 26.6189 26.9785 27.2511 27.3078 27.6114 28.1113 28.5501 28.9704 30.1228 30.5155 30.8266 31.3020 31.4951 31.7376 31.9091 32.3017 32.3840 32.4539 32.9048 32.9630 33.3673 33.6635 33.9699 34.1251 34.6672 34.9365 35.4303 35.9994 36.6074 36.9179 37.3677 37.5701 38.3565 39.1341 40.4458 41.5345 42.1567 42.5702 44.9850 46.0793 46.3778 46.5859 47.1748 47.4928 47.5987 47.6549 47.7578 47.8666 47.9096 48.0023 48.0256 48.1083 48.3576 48.5397 48.6970 48.7454 49.0538 49.1546 49.3946 49.4472 49.9170 50.2675 50.6736 51.2637 51.7949 51.9896 52.8032 53.2568 53.4529 54.3877 54.7965 56.8270 61.8951 65.9646 66.3263 66.7299 67.4728 67.7940 68.0254 68.3517 69.1623 70.8417 72.5864 73.3810 73.7341 74.3917 74.5193 75.0779 76.0846 78.5485 79.7268 83.6749 88.4201 88.9838 89.3447 270.8077 688.3139 689.1549 691.9813 692.8692 694.9801 695.9663 698.0007 890.5879 891.1784 899.1761 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.899850 0.492509 0.495110 0.439693 -0.859807 0.476698 -0.761845 0.512474 0.430654 0.449638 -0.867990 0.474396 -0.849469 0.464449 0.427038 -0.878915 0.434668 0.477691 -0.890588 0.463502 0.442463 0.732150 -0.394179 -0.411541 -0.398948 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8998 0.5075 0.5049 0.5603 8.8598 0.5233 8.7618 0.4875 0.5693 0.5504 8.8680 0.5256 8.8495 0.5356 0.5730 8.8789 0.5653 0.5223 8.8906 0.5365 0.5575 4.2678 9.3942 9.4115 9.3989 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8998 0.4925 0.4951 0.4397 -0.8598 0.4767 -0.7618 0.5125 0.4307 0.4496 -0.8680 0.4744 -0.8495 0.4644 0.4270 -0.8789 0.4347 0.4777 -0.8906 0.4635 0.4425 0.7322 -0.3942 -0.4115 -0.3989 1.6804 0.7845 0.7814 0.7933 1.6855 0.7880 1.8670 0.7586 0.7958 0.7766 1.6986 0.7998 1.6847 0.7936 0.7985 1.6730 0.7934 0.7971 1.6660 0.8085 0.8090 3.6130 1.0190 0.9911 1.0178 1.6804 0.7845 0.7814 0.7933 1.6855 0.7880 1.8670 0.7586 0.7958 0.7766 1.6986 0.7998 1.6847 0.7936 0.7985 1.6730 0.7934 0.7971 1.6660 0.8085 0.8090 3.6130 1.0190 0.9911 1.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5423 0.5291 0.5388 0.2386 0.2487 0.7818 0.6832 0.7961 0.1673 0.2148 0.7659 0.8461 0.6326 0.7113 0.7994 0.1414 0.7901 0.5983 0.1961 0.6694 0.7479 0.9048 0.8794 0.8811 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009810860 -857.900508804897 12.54147 -12.05183 0.48963 4.60714 -4.11473 0.49240 -6.65891 6.35149 -0.30742 0.75941 1.93028 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.0953,1.8459,-.824;1.4549,1.825,.1421;1.7079,1.279,-1.4432;1.9837,.7792,1.7901;-.4095,2.1678,2.9009;-.9958,1.475,2.5558;-1.0403,.5588,-.6541;.1785,1.3739,-.794;-.8598,2.9967,2.7288;-1.8502,.8671,-1.0659;1.8471,1.7081,1.5821;1.0577,1.9643,2.1252;-.8511,-2.8374,-2.2041;-1.3918,-2.3506,-1.5678;-.9604,-3.7609,-1.9697;2.434,.3324,-2.2835;3.3926,.3474,-2.2564;2.1399,-.5896,-2.0171;1.5929,-1.9424,-1.378;.7899,-2.2871,-1.824;1.2776,-1.7332,-.4919;-1.2735,-.3557,.466;-2.0564,-1.4384,.0531;-.0186,-.8029,.9088;-1.9332,.2991,1.5265; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 805.2629440753 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 1.899e-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 0.007 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.0953,1.8459,-.824;1.4549,1.825,.1421;1.7079,1.279,-1.4432;1.9837,.7792,1.7901;-.4095,2.1678,2.9009;-.9958,1.475,2.5558;-1.0403,.5588,-.6541;.1785,1.3739,-.794;-.8598,2.9967,2.7288;-1.8502,.8671,-1.0659;1.8471,1.7081,1.5821;1.0577,1.9643,2.1252;-.8511,-2.8374,-2.2041;-1.3918,-2.3506,-1.5678;-.9604,-3.7609,-1.9697;2.434,.3324,-2.2835;3.3926,.3474,-2.2564;2.1399,-.5896,-2.0171;1.5929,-1.9424,-1.378;.7899,-2.2871,-1.824;1.2776,-1.7332,-.4919;-1.2735,-.3557,.466;-2.0564,-1.4384,.0531;-.0186,-.8029,.9088;-1.9332,.2991,1.5265; -857.97798391 805.26294408 -1663.24092799 -2794.11946564 1130.87853766 -1710.78670390 852.80871999 2.00606146 50.999918425408 50.999918425408 101.999836850817 -54.243231631696 -4.636540235680 -58.879771867376 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 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46.0784 46.3769 46.5856 47.1738 47.4917 47.5982 47.6543 47.7570 47.8664 47.9126 48.0023 48.0257 48.1086 48.3575 48.5397 48.6960 48.7455 49.0531 49.1545 49.3943 49.4470 49.9162 50.2670 50.6734 51.2639 51.7950 51.9902 52.8025 53.2575 53.4535 54.3879 54.7979 56.8271 61.8949 65.9642 66.3294 66.7289 67.4722 67.7940 68.0230 68.3538 69.1641 70.8404 72.5863 73.3804 73.7329 74.3961 74.5184 75.0743 76.0879 78.5504 79.7268 83.6750 88.4199 88.9826 89.3441 270.8064 688.3126 689.1535 691.9824 692.8709 694.9835 695.9677 698.0009 890.5874 891.1785 899.1761 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.899868 0.492507 0.495123 0.439694 -0.859780 0.476687 -0.761814 0.512461 0.430660 0.449630 -0.867984 0.474377 -0.849456 0.464451 0.427046 -0.878909 0.434658 0.477719 -0.890603 0.463522 0.442463 0.732114 -0.394181 -0.411554 -0.398962 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8999 0.5075 0.5049 0.5603 8.8598 0.5233 8.7618 0.4875 0.5693 0.5504 8.8680 0.5256 8.8495 0.5355 0.5730 8.8789 0.5653 0.5223 8.8906 0.5365 0.5575 4.2679 9.3942 9.4116 9.3990 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8999 0.4925 0.4951 0.4397 -0.8598 0.4767 -0.7618 0.5125 0.4307 0.4496 -0.8680 0.4744 -0.8495 0.4645 0.4270 -0.8789 0.4347 0.4777 -0.8906 0.4635 0.4425 0.7321 -0.3942 -0.4116 -0.3990 1.6804 0.7845 0.7814 0.7932 1.6855 0.7880 1.8670 0.7586 0.7958 0.7766 1.6986 0.7998 1.6848 0.7936 0.7985 1.6730 0.7934 0.7971 1.6660 0.8085 0.8090 3.6131 1.0190 0.9910 1.0178 1.6804 0.7845 0.7814 0.7932 1.6855 0.7880 1.8670 0.7586 0.7958 0.7766 1.6986 0.7998 1.6848 0.7936 0.7985 1.6730 0.7934 0.7971 1.6660 0.8085 0.8090 3.6131 1.0190 0.9910 1.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.0953,1.8459,-.824;1.4549,1.825,.1421;1.7079,1.279,-1.4432;1.9837,.7792,1.7901;-.4095,2.1678,2.9009;-.9958,1.475,2.5558;-1.0403,.5588,-.6541;.1785,1.3739,-.794;-.8598,2.9967,2.7288;-1.8502,.8671,-1.0659;1.8471,1.7081,1.5821;1.0577,1.9643,2.1252;-.8511,-2.8374,-2.2041;-1.3918,-2.3506,-1.5678;-.9604,-3.7609,-1.9697;2.434,.3324,-2.2835;3.3926,.3474,-2.2564;2.1399,-.5896,-2.0171;1.5929,-1.9424,-1.378;.7899,-2.2871,-1.824;1.2776,-1.7332,-.4919;-1.2735,-.3557,.466;-2.0564,-1.4384,.0531;-.0186,-.8029,.9088;-1.9332,.2991,1.5265; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 805.2629440753 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 1.899e-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 0.006 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 4 179.80200959999996 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