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:.1811,1.9566,1.5941;.8994,1.4221,2.1165;.5271,2.1158,.6402;2.1317,-.1675,2.1232;2.2629,-.1349,-1.5393;1.5591,-.6387,-2.0227;-1.7886,.495,1.1394;-.6721,1.378,1.4808;3.0076,-.0681,-2.1413;-2.6838,.819,1.2604;1.9651,.6164,2.7219;1.7765,.2685,3.5958;2.1654,-1.3574,1.0319;1.234,-1.5796,.9093;2.4201,-.9829,.1717;.8681,2.152,-.841;1.4728,1.4175,-1.076;.0298,1.897,-1.2459;.2469,-1.3825,-2.7675;-.4752,-.7993,-2.4953;.0563,-2.2079,-2.3131;-1.6666,-.3987,-.0123;-.5525,-1.2273,.2148;-2.8042,-1.1392,-.2208;-1.3943,.3613,-1.1998; 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 823.0036828707 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 2.075e-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 0.016 sec Total time needed 0.065 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:.1811,1.9566,1.5941;.8994,1.4221,2.1165;.5271,2.1158,.6402;2.1317,-.1675,2.1232;2.2629,-.1349,-1.5393;1.5591,-.6387,-2.0227;-1.7886,.495,1.1394;-.6721,1.378,1.4808;3.0076,-.0681,-2.1413;-2.6838,.819,1.2604;1.9651,.6164,2.7219;1.7765,.2685,3.5958;2.1654,-1.3574,1.0319;1.234,-1.5796,.9093;2.4201,-.9829,.1717;.8681,2.152,-.841;1.4728,1.4175,-1.076;.0298,1.897,-1.2459;.2469,-1.3825,-2.7675;-.4752,-.7993,-2.4953;.0563,-2.2079,-2.3131;-1.6666,-.3987,-.0123;-.5525,-1.2273,.2148;-2.8042,-1.1392,-.2208;-1.3943,.3613,-1.1998; -857.98572316 823.00368287 -1680.98940603 -2829.38036284 1148.39095682 -1710.77770942 852.79198627 2.00609027 51.000117831083 51.000117831083 102.000235662166 -54.239933409409 -4.638551144827 -58.878484554236 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 -681.6309 -681.5397 -681.0601 -531.7679 -531.1504 -530.9740 -530.9499 -530.9301 -530.5451 -530.4868 -191.8985 -35.3954 -34.1697 -33.9731 -32.3175 -31.2972 -31.0597 -30.8922 -30.6652 -30.3751 -30.2074 -17.8512 -17.5294 -17.4233 -17.0694 -16.9244 -16.6701 -16.6537 -16.3436 -15.7898 -15.0681 -14.8862 -14.0612 -13.9172 -13.2539 -12.9635 -12.8466 -12.7430 -12.5921 -12.4889 -12.0634 -11.9034 -11.7807 -11.2395 -11.0461 -10.9458 -10.8689 -10.7198 -10.6894 -10.3425 -10.2512 2.2649 3.2990 3.6718 3.9179 4.4202 4.9598 6.0630 6.7204 6.8273 7.4915 7.8182 8.2253 8.7139 8.8311 9.2287 9.6526 9.9033 10.3572 12.4968 12.7779 13.8190 15.2773 19.9964 21.2605 22.2464 22.5689 22.7809 23.1027 23.5035 23.7445 24.2350 24.3681 25.4198 25.6668 25.9060 26.3270 26.7733 27.1398 27.4129 27.7387 28.0224 28.5285 28.7289 29.0388 30.2903 30.5449 30.6887 30.9718 31.2843 31.6207 31.9795 32.1549 32.1700 32.3716 32.7565 33.0411 33.3920 33.7048 34.3761 34.9818 35.1759 35.5967 35.8509 36.1531 36.6527 36.9654 37.7007 38.0905 38.1824 39.1488 40.6403 41.0347 41.7535 42.1222 45.0958 46.0494 46.2250 46.5549 46.8087 47.1250 47.4397 47.5559 47.5775 47.7095 47.7235 47.8240 47.8954 48.0666 48.3949 48.4250 48.5727 48.7309 48.9652 49.2206 49.3116 49.4309 49.6117 50.0786 50.8849 51.2874 51.6987 51.7326 52.6751 53.0658 53.5469 53.8343 54.5629 57.3889 62.2169 65.2458 65.9525 66.7351 66.8077 67.1353 68.3692 68.8628 68.9663 70.7855 72.3197 72.4934 73.5757 73.6361 74.1177 74.7987 75.4763 78.4202 79.1933 83.2944 87.6691 88.9009 89.5146 270.9160 687.3474 689.2915 691.7358 693.8242 694.5769 695.3201 697.7626 889.6594 891.5566 899.2323 -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 -0.897351 0.495118 0.494040 0.473166 -0.880396 0.466030 -0.754960 0.511590 0.437869 0.452622 -0.876216 0.437115 -0.880114 0.451408 0.452686 -0.873746 0.462086 0.451769 -0.845340 0.469836 0.443278 0.714062 -0.408963 -0.362657 -0.432934 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 8.8974 0.5049 0.5060 0.5268 8.8804 0.5340 8.7550 0.4884 0.5621 0.5474 8.8762 0.5629 8.8801 0.5486 0.5473 8.8737 0.5379 0.5482 8.8453 0.5302 0.5567 4.2859 9.4090 9.3627 9.4329 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 -0.8974 0.4951 0.4940 0.4732 -0.8804 0.4660 -0.7550 0.5116 0.4379 0.4526 -0.8762 0.4371 -0.8801 0.4514 0.4527 -0.8737 0.4621 0.4518 -0.8453 0.4698 0.4433 0.7141 -0.4090 -0.3627 -0.4329 1.6848 0.7817 0.7823 0.8021 1.6890 0.8088 1.8774 0.7610 0.7903 0.7751 1.6778 0.7913 1.6793 0.8052 0.8107 1.6988 0.8086 0.8002 1.7147 0.7890 0.7882 3.6341 0.9950 1.0517 0.9744 1.6848 0.7817 0.7823 0.8021 1.6890 0.8088 1.8774 0.7610 0.7903 0.7751 1.6778 0.7913 1.6793 0.8052 0.8107 1.6988 0.8086 0.8002 1.7147 0.7890 0.7882 3.6341 0.9950 1.0517 0.9744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5315 0.5527 0.5265 0.2464 0.2304 0.6063 0.1942 0.6276 0.7881 0.1023 0.1323 0.1762 0.2267 0.7634 0.8482 0.7887 0.7322 0.7094 0.6749 0.7408 0.7100 0.7830 0.8765 1.0175 0.7976 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010329685 -857.903976511853 16.45965 -15.54820 0.91146 4.98973 -4.79762 0.19211 2.11771 -1.90953 0.20818 0.95446 2.42605 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:.179,1.9579,1.5938;.9012,1.4261,2.1137;.5219,2.1186,.6386;2.1283,-.1708,2.1256;2.2644,-.1355,-1.5393;1.5613,-.6422,-2.0205;-1.7911,.4924,1.1422;-.6715,1.3747,1.482;3.0104,-.0715,-2.139;-2.685,.8199,1.2609;1.966,.6176,2.7195;1.7823,.2757,3.597;2.1657,-1.3575,1.0307;1.2349,-1.5824,.909;2.4194,-.9856,.1695;.8692,2.1514,-.8413;1.4744,1.4171,-1.0753;.0318,1.8965,-1.2481;.2489,-1.3763,-2.7685;-.4748,-.7955,-2.4946;.0565,-2.204,-2.3197;-1.6695,-.401,-.0103;-.5566,-1.2304,.217;-2.8065,-1.1403,-.221;-1.394,.3605,-1.1967; 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 822.8402645080 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 2.075e-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 0.019 sec Total time needed 0.030 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:.179,1.9579,1.5938;.9012,1.4261,2.1137;.5219,2.1186,.6386;2.1283,-.1708,2.1256;2.2644,-.1355,-1.5393;1.5613,-.6422,-2.0205;-1.7911,.4924,1.1422;-.6715,1.3747,1.482;3.0104,-.0715,-2.139;-2.685,.8199,1.2609;1.966,.6176,2.7195;1.7823,.2757,3.597;2.1657,-1.3575,1.0307;1.2349,-1.5824,.909;2.4194,-.9856,.1695;.8692,2.1514,-.8413;1.4744,1.4171,-1.0753;.0318,1.8965,-1.2481;.2489,-1.3763,-2.7685;-.4748,-.7955,-2.4946;.0565,-2.204,-2.3197;-1.6695,-.401,-.0103;-.5566,-1.2304,.217;-2.8065,-1.1403,-.221;-1.394,.3605,-1.1967; -857.98568581 822.84026451 -1680.82595031 -2829.06408808 1148.23813777 -1710.77833897 852.79265317 2.00608944 51.000115213089 51.000115213089 102.000230426178 -54.240056094228 -4.638522331036 -58.878578425264 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 -681.6247 -681.5308 -681.0598 -531.7737 -531.1409 -530.9792 -530.9484 -530.9283 -530.5403 -530.4818 -191.8909 -35.3918 -34.1615 -33.9754 -32.3155 -31.2983 -31.0552 -30.8941 -30.6641 -30.3726 -30.2010 -17.8467 -17.5239 -17.4167 -17.0741 -16.9200 -16.6681 -16.6530 -16.3402 -15.7864 -15.0636 -14.8835 -14.0596 -13.9170 -13.2540 -12.9605 -12.8406 -12.7439 -12.5875 -12.4872 -12.0608 -11.8968 -11.7788 -11.2369 -11.0450 -10.9409 -10.8651 -10.7211 -10.6896 -10.3418 -10.2449 2.2684 3.2993 3.6757 3.9186 4.4202 4.9574 6.0583 6.7180 6.8367 7.4967 7.8227 8.2358 8.7171 8.8264 9.2270 9.6488 9.9010 10.3632 12.4988 12.7737 13.8318 15.2932 20.0204 21.2624 22.2467 22.5546 22.7858 23.1114 23.5057 23.7551 24.2278 24.3708 25.4219 25.6718 25.9051 26.3263 26.7772 27.1384 27.4222 27.7432 28.0171 28.5369 28.7323 29.0281 30.2938 30.5426 30.6943 30.9820 31.2864 31.6337 31.9741 32.1490 32.1793 32.3705 32.7531 33.0383 33.3923 33.7054 34.3782 34.9823 35.1734 35.5971 35.8510 36.1537 36.6591 36.9763 37.6997 38.0987 38.1893 39.1435 40.6278 41.0352 41.7495 42.1148 45.0965 46.0553 46.2428 46.5603 46.8090 47.1204 47.4410 47.5601 47.5766 47.7127 47.7250 47.8327 47.8976 48.0657 48.3918 48.4246 48.5853 48.7358 48.9638 49.2280 49.3152 49.4240 49.6077 50.0710 50.8851 51.2776 51.6961 51.7331 52.6742 53.0620 53.5407 53.8404 54.5626 57.3955 62.2143 65.2555 65.9614 66.7508 66.8167 67.1463 68.3765 68.8917 68.9889 70.7917 72.3076 72.4750 73.5641 73.6497 74.1198 74.8512 75.4603 78.4027 79.1649 83.2920 87.6616 88.9274 89.5281 270.9190 687.3480 689.2870 691.7380 693.8263 694.5792 695.3175 697.7600 889.6640 891.5723 899.2420 -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 -0.897360 0.495257 0.494132 0.473309 -0.880595 0.466180 -0.755025 0.511647 0.437863 0.452449 -0.876428 0.437032 -0.880148 0.451266 0.452713 -0.873720 0.462315 0.451670 -0.845353 0.469894 0.443194 0.713696 -0.408726 -0.361872 -0.433391 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 8.8974 0.5047 0.5059 0.5267 8.8806 0.5338 8.7550 0.4884 0.5621 0.5476 8.8764 0.5630 8.8801 0.5487 0.5473 8.8737 0.5377 0.5483 8.8454 0.5301 0.5568 4.2863 9.4087 9.3619 9.4334 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 -0.8974 0.4953 0.4941 0.4733 -0.8806 0.4662 -0.7550 0.5116 0.4379 0.4524 -0.8764 0.4370 -0.8801 0.4513 0.4527 -0.8737 0.4623 0.4517 -0.8454 0.4699 0.4432 0.7137 -0.4087 -0.3619 -0.4334 1.6852 0.7816 0.7822 0.8018 1.6887 0.8087 1.8773 0.7610 0.7903 0.7752 1.6773 0.7913 1.6790 0.8052 0.8108 1.6989 0.8084 0.8002 1.7147 0.7891 0.7881 3.6345 0.9951 1.0528 0.9737 1.6852 0.7816 0.7822 0.8018 1.6887 0.8087 1.8773 0.7610 0.7903 0.7752 1.6773 0.7913 1.6790 0.8052 0.8108 1.6989 0.8084 0.8002 1.7147 0.7891 0.7881 3.6345 0.9951 1.0528 0.9737 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5319 0.5526 0.5265 0.2459 0.2304 0.6064 0.1939 0.6272 0.7881 0.1027 0.1321 0.1764 0.2266 0.7635 0.8479 0.7888 0.7326 0.7091 0.6748 0.7410 0.7098 0.7831 0.8772 1.0186 0.7968 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010323010 -857.903995096834 16.48052 -15.56549 0.91503 5.00048 -4.81193 0.18856 2.10322 -1.89717 0.20604 0.95670 2.43174 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:.1768,1.9585,1.5924;.8969,1.4245,2.1122;.5216,2.1164,.6371;2.1316,-.1672,2.123;2.2664,-.1399,-1.5372;1.562,-.6385,-2.0252;-1.7938,.4888,1.1458;-.6745,1.3765,1.4797;3.0155,-.0748,-2.1325;-2.6866,.8203,1.2619;1.9674,.621,2.7166;1.7905,.2801,3.596;2.1649,-1.3593,1.0322;1.2343,-1.5856,.9114;2.4176,-.9881,.1705;.8705,2.1502,-.8422;1.4764,1.4162,-1.0754;.034,1.8951,-1.2508;.2502,-1.3696,-2.7698;-.4726,-.7892,-2.4919;.0551,-2.1993,-2.326;-1.6727,-.4041,-.0077;-.5609,-1.2342,.2193;-2.8092,-1.1419,-.2208;-1.3949,.3594,-1.1932; 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 822.6582290358 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 2.077e-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 0.029 sec Total time needed 0.040 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:.1768,1.9585,1.5924;.8969,1.4245,2.1122;.5216,2.1164,.6371;2.1316,-.1672,2.123;2.2664,-.1399,-1.5372;1.562,-.6385,-2.0252;-1.7938,.4888,1.1458;-.6745,1.3765,1.4797;3.0155,-.0748,-2.1325;-2.6866,.8203,1.2619;1.9674,.621,2.7166;1.7905,.2801,3.596;2.1649,-1.3593,1.0322;1.2343,-1.5856,.9114;2.4176,-.9881,.1705;.8705,2.1502,-.8422;1.4764,1.4162,-1.0754;.034,1.8951,-1.2508;.2502,-1.3696,-2.7698;-.4726,-.7892,-2.4919;.0551,-2.1993,-2.326;-1.6727,-.4041,-.0077;-.5609,-1.2342,.2193;-2.8092,-1.1419,-.2208;-1.3949,.3594,-1.1932; -857.98566192 822.65822904 -1680.64389096 -2828.70087661 1148.05698565 -1710.77755288 852.79189096 2.00609031 51.000114778954 51.000114778954 102.000229557908 -54.239950544658 -4.638474856209 -58.878425400867 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 -681.6194 -681.5216 -681.0676 -531.7787 -531.1365 -530.9831 -530.9432 -530.9394 -530.5359 -530.4741 -191.8870 -35.3900 -34.1551 -33.9806 -32.3188 -31.3004 -31.0514 -30.8988 -30.6667 -30.3678 -30.1947 -17.8426 -17.5215 -17.4101 -17.0805 -16.9173 -16.6723 -16.6513 -16.3370 -15.7852 -15.0608 -14.8832 -14.0571 -13.9190 -13.2542 -12.9606 -12.8404 -12.7473 -12.5845 -12.4864 -12.0567 -11.8918 -11.7778 -11.2369 -11.0435 -10.9390 -10.8657 -10.7259 -10.6961 -10.3363 -10.2399 2.2680 3.3002 3.6767 3.9190 4.4133 4.9580 6.0563 6.7192 6.8404 7.4970 7.8210 8.2382 8.7153 8.8257 9.2267 9.6466 9.8961 10.3545 12.4996 12.7678 13.8386 15.3066 20.0253 21.2559 22.2607 22.5472 22.7948 23.1124 23.5126 23.7593 24.2181 24.3752 25.4212 25.6780 25.9044 26.3239 26.7772 27.1427 27.4282 27.7460 28.0120 28.5405 28.7273 29.0368 30.2944 30.5537 30.7115 30.9749 31.2949 31.6366 31.9777 32.1427 32.1720 32.3636 32.7510 33.0310 33.3862 33.7027 34.3773 34.9679 35.1709 35.6031 35.8518 36.1486 36.6677 36.9779 37.7014 38.0969 38.1993 39.1519 40.6325 41.0281 41.7071 42.1216 45.0982 46.0589 46.2440 46.5645 46.8056 47.1184 47.4471 47.5579 47.5722 47.7126 47.7261 47.8356 47.9015 48.0631 48.3866 48.4285 48.5989 48.7313 48.9627 49.2374 49.3217 49.4215 49.6029 50.0642 50.8882 51.2667 51.7020 51.7364 52.6714 53.0560 53.5299 53.8442 54.5558 57.3876 62.2049 65.2637 65.9800 66.7541 66.8176 67.1548 68.3791 68.9058 69.0013 70.7873 72.3003 72.4807 73.5737 73.6207 74.1078 74.8964 75.4448 78.3878 79.1185 83.2906 87.6515 88.9446 89.5439 270.9162 687.3575 689.2789 691.7412 693.8413 694.5795 695.3087 697.7641 889.6640 891.5819 899.2443 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 -0.896915 0.495118 0.494090 0.473247 -0.880857 0.466441 -0.754781 0.511398 0.437764 0.452155 -0.876497 0.437112 -0.880292 0.451231 0.452845 -0.873400 0.462116 0.451578 -0.845565 0.469830 0.443360 0.713367 -0.408260 -0.361119 -0.433969 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 8.8969 0.5049 0.5059 0.5268 8.8809 0.5336 8.7548 0.4886 0.5622 0.5478 8.8765 0.5629 8.8803 0.5488 0.5472 8.8734 0.5379 0.5484 8.8456 0.5302 0.5566 4.2866 9.4083 9.3611 9.4340 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 -0.8969 0.4951 0.4941 0.4732 -0.8809 0.4664 -0.7548 0.5114 0.4378 0.4522 -0.8765 0.4371 -0.8803 0.4512 0.4528 -0.8734 0.4621 0.4516 -0.8456 0.4698 0.4434 0.7134 -0.4083 -0.3611 -0.4340 1.6858 0.7818 0.7822 0.8020 1.6884 0.8083 1.8777 0.7614 0.7904 0.7753 1.6772 0.7913 1.6789 0.8052 0.8107 1.6991 0.8086 0.8002 1.7145 0.7892 0.7879 3.6348 0.9956 1.0538 0.9730 1.6858 0.7818 0.7822 0.8020 1.6884 0.8083 1.8777 0.7614 0.7904 0.7753 1.6772 0.7913 1.6789 0.8052 0.8107 1.6991 0.8086 0.8002 1.7145 0.7892 0.7879 3.6348 0.9956 1.0538 0.9730 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5323 0.5526 0.5266 0.2457 0.2303 0.6066 0.1938 0.6266 0.7881 0.1030 0.1322 0.1768 0.2270 0.7638 0.8477 0.7887 0.7330 0.7088 0.6751 0.7412 0.7094 0.7831 0.8784 1.0196 0.7956 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010317551 -857.904022642528 16.50902 -15.58662 0.92240 5.02578 -4.82997 0.19580 2.08040 -1.88209 0.19831 0.96358 2.44923 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:.1745,1.9578,1.5907;.8952,1.4263,2.1116;.5207,2.1136,.6356;2.133,-.1639,2.1196;2.268,-.1414,-1.535;1.5632,-.6403,-2.0229;-1.795,.4855,1.1476;-.6754,1.3741,1.4798;3.0191,-.0792,-2.1288;-2.6869,.8208,1.2613;1.9692,.6245,2.7128;1.7979,.2853,3.5938;2.1641,-1.3613,1.0339;1.2334,-1.5882,.916;2.4141,-.9891,.1715;.87,2.1489,-.8429;1.4774,1.4153,-1.0734;.0344,1.8918,-1.252;.2495,-1.3614,-2.7719;-.4716,-.7819,-2.4876;.0547,-2.1944,-2.3336;-1.6737,-.4064,-.0069;-.5629,-1.2375,.2197;-2.8109,-1.1424,-.2219;-1.3954,.359,-1.1919; 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 822.6525814997 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 2.077e-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 0.014 sec Total time needed 0.030 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:.1745,1.9578,1.5907;.8952,1.4263,2.1116;.5207,2.1136,.6356;2.133,-.1639,2.1196;2.268,-.1414,-1.535;1.5632,-.6403,-2.0229;-1.795,.4855,1.1476;-.6754,1.3741,1.4798;3.0191,-.0792,-2.1288;-2.6869,.8208,1.2613;1.9692,.6245,2.7128;1.7979,.2853,3.5938;2.1641,-1.3613,1.0339;1.2334,-1.5882,.916;2.4141,-.9891,.1715;.87,2.1489,-.8429;1.4774,1.4153,-1.0734;.0344,1.8918,-1.252;.2495,-1.3614,-2.7719;-.4716,-.7819,-2.4876;.0547,-2.1944,-2.3336;-1.6737,-.4064,-.0069;-.5629,-1.2375,.2197;-2.8109,-1.1424,-.2219;-1.3954,.359,-1.1919; -857.98570834 822.65258150 -1680.63828984 -2828.68316580 1148.04487596 -1710.77699621 852.79128787 2.00609108 51.000114428009 51.000114428009 102.000228856018 -54.239810830039 -4.638479719904 -58.878290549943 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 -681.6250 -681.5279 -681.0658 -531.7806 -531.1394 -530.9851 -530.9440 -530.9429 -530.5387 -530.4790 -191.8909 -35.3924 -34.1605 -33.9810 -32.3250 -31.2990 -31.0539 -30.9000 -30.6668 -30.3683 -30.1950 -17.8442 -17.5277 -17.4115 -17.0817 -16.9222 -16.6764 -16.6531 -16.3386 -15.7877 -15.0630 -14.8854 -14.0576 -13.9195 -13.2570 -12.9629 -12.8432 -12.7490 -12.5843 -12.4883 -12.0585 -11.8955 -11.7806 -11.2392 -11.0447 -10.9398 -10.8676 -10.7285 -10.6983 -10.3381 -10.2417 2.2648 3.2988 3.6740 3.9182 4.4113 4.9534 6.0589 6.7291 6.8393 7.4993 7.8181 8.2350 8.7131 8.8255 9.2253 9.6455 9.8894 10.3518 12.4929 12.7619 13.8367 15.3027 20.0250 21.2495 22.2635 22.5395 22.7954 23.1167 23.5072 23.7588 24.2092 24.3759 25.4190 25.6788 25.8996 26.3149 26.7764 27.1400 27.4225 27.7497 28.0108 28.5384 28.7223 29.0315 30.2917 30.5536 30.7139 30.9698 31.3091 31.6429 31.9784 32.1413 32.1733 32.3592 32.7488 33.0224 33.3808 33.7021 34.3769 34.9584 35.1669 35.6028 35.8508 36.1468 36.6723 36.9812 37.6994 38.0911 38.2039 39.1471 40.6494 41.0421 41.6877 42.1305 45.0971 46.0559 46.2370 46.5610 46.8008 47.1160 47.4474 47.5576 47.5688 47.7082 47.7263 47.8337 47.8999 48.0640 48.3829 48.4254 48.6041 48.7287 48.9674 49.2324 49.3181 49.4179 49.5997 50.0453 50.8981 51.2598 51.7006 51.7423 52.6745 53.0551 53.5259 53.8468 54.5602 57.3653 62.1906 65.2610 66.0196 66.7517 66.8177 67.1597 68.3644 68.8963 68.9924 70.7740 72.3017 72.4914 73.5682 73.6153 74.1023 74.8901 75.4499 78.3971 79.1144 83.2870 87.6440 88.9288 89.5489 270.9035 687.3686 689.2784 691.7475 693.8512 694.5793 695.3075 697.7637 889.6504 891.5818 899.2365 -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 -0.896807 0.495086 0.494020 0.473113 -0.881004 0.466413 -0.754766 0.511392 0.437879 0.452146 -0.876729 0.437206 -0.880216 0.451182 0.452764 -0.873228 0.462110 0.451621 -0.845837 0.470036 0.443238 0.713672 -0.408055 -0.360934 -0.434303 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 8.8968 0.5049 0.5060 0.5269 8.8810 0.5336 8.7548 0.4886 0.5621 0.5479 8.8767 0.5628 8.8802 0.5488 0.5472 8.8732 0.5379 0.5484 8.8458 0.5300 0.5568 4.2863 9.4081 9.3609 9.4343 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 -0.8968 0.4951 0.4940 0.4731 -0.8810 0.4664 -0.7548 0.5114 0.4379 0.4521 -0.8767 0.4372 -0.8802 0.4512 0.4528 -0.8732 0.4621 0.4516 -0.8458 0.4700 0.4432 0.7137 -0.4081 -0.3609 -0.4343 1.6858 0.7818 0.7823 0.8022 1.6883 0.8083 1.8777 0.7615 0.7903 0.7753 1.6769 0.7913 1.6790 0.8051 0.8109 1.6994 0.8085 0.8002 1.7142 0.7893 0.7880 3.6344 0.9959 1.0541 0.9728 1.6858 0.7818 0.7823 0.8022 1.6883 0.8083 1.8777 0.7615 0.7903 0.7753 1.6769 0.7913 1.6790 0.8051 0.8109 1.6994 0.8085 0.8002 1.7142 0.7893 0.7880 3.6344 0.9959 1.0541 0.9728 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5327 0.5523 0.5266 0.2455 0.2307 0.6067 0.1940 0.6262 0.7880 0.1034 0.1320 0.1772 0.2271 0.7638 0.8476 0.7886 0.7333 0.7084 0.6752 0.7410 0.7085 0.7832 0.8791 1.0199 0.7942 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010319302 -857.904037533746 16.52644 -15.59664 0.92980 5.03772 -4.84280 0.19492 2.08097 -1.87772 0.20324 0.97151 2.46939 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:.1716,1.9563,1.5888;.895,1.4285,2.1093;.5169,2.1138,.6337;2.1317,-.1635,2.1185;2.2695,-.1454,-1.53;1.5635,-.6379,-2.0235;-1.7959,.4814,1.1487;-.6767,1.3704,1.4805;3.023,-.0834,-2.1214;-2.687,.8201,1.2596;1.9731,.6289,2.7073;1.8083,.2959,3.5918;2.1632,-1.3636,1.0364;1.2327,-1.5925,.9218;2.4104,-.9928,.1721;.8704,2.1459,-.8426;1.4787,1.413,-1.0722;.0353,1.8883,-1.2525;.2471,-1.3515,-2.7729;-.4723,-.7728,-2.4825;.0519,-2.1885,-2.3419;-1.6738,-.4089,-.0069;-.5629,-1.2397,.2188;-2.8112,-1.1445,-.2241;-1.396,.3583,-1.1917; 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 822.8183698594 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 2.077e-02 Time for diagonalization 0.012 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:.1716,1.9563,1.5888;.895,1.4285,2.1093;.5169,2.1138,.6337;2.1317,-.1635,2.1185;2.2695,-.1454,-1.53;1.5635,-.6379,-2.0235;-1.7959,.4814,1.1487;-.6767,1.3704,1.4805;3.023,-.0834,-2.1214;-2.687,.8201,1.2596;1.9731,.6289,2.7073;1.8083,.2959,3.5918;2.1632,-1.3636,1.0364;1.2327,-1.5925,.9218;2.4104,-.9928,.1721;.8704,2.1459,-.8426;1.4787,1.413,-1.0722;.0353,1.8883,-1.2525;.2471,-1.3515,-2.7729;-.4723,-.7728,-2.4825;.0519,-2.1885,-2.3419;-1.6738,-.4089,-.0069;-.5629,-1.2397,.2188;-2.8112,-1.1445,-.2241;-1.396,.3583,-1.1917; -857.98580153 822.81836986 -1680.80417139 -2829.01517802 1148.21100663 -1710.77505669 852.78925516 2.00609359 51.000112387993 51.000112387993 102.000224775986 -54.239667372823 -4.638549452300 -58.878216825123 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 -681.6342 -681.5296 -681.0617 -531.7833 -531.1373 -530.9764 -530.9474 -530.9404 -530.5274 -530.4806 -191.8946 -35.3933 -34.1646 -33.9783 -32.3286 -31.2946 -31.0522 -30.8969 -30.6647 -30.3598 -30.1966 -17.8477 -17.5366 -17.4129 -17.0779 -16.9210 -16.6807 -16.6519 -16.3333 -15.7896 -15.0631 -14.8853 -14.0570 -13.9170 -13.2578 -12.9597 -12.8453 -12.7495 -12.5801 -12.4875 -12.0531 -11.8970 -11.7807 -11.2396 -11.0463 -10.9378 -10.8651 -10.7278 -10.6959 -10.3319 -10.2436 2.2674 3.3013 3.6738 3.9206 4.4086 4.9555 6.0674 6.7439 6.8466 7.5063 7.8157 8.2373 8.7213 8.8271 9.2268 9.6478 9.8919 10.3512 12.4840 12.7614 13.8336 15.2940 20.0335 21.2443 22.2594 22.5365 22.7968 23.1211 23.5027 23.7650 24.2041 24.3758 25.4138 25.6818 25.8915 26.3051 26.7785 27.1448 27.4211 27.7591 28.0098 28.5371 28.7153 29.0475 30.2932 30.5569 30.7121 30.9708 31.3288 31.6505 31.9855 32.1458 32.1794 32.3552 32.7456 33.0160 33.3801 33.7133 34.3798 34.9582 35.1630 35.6075 35.8511 36.1670 36.6814 36.9894 37.7001 38.0917 38.2167 39.1437 40.6466 41.0394 41.6701 42.1309 45.0883 46.0551 46.2310 46.5594 46.8009 47.1151 47.4545 47.5589 47.5647 47.7117 47.7298 47.8368 47.9007 48.0664 48.3826 48.4306 48.6108 48.7389 48.9763 49.2315 49.3224 49.4176 49.6050 50.0244 50.9120 51.2535 51.7008 51.7471 52.6795 53.0532 53.5246 53.8502 54.5684 57.3477 62.1854 65.2580 66.0785 66.7507 66.8301 67.1802 68.3472 68.9124 69.0051 70.7654 72.3045 72.5285 73.5699 73.6143 74.1053 74.8816 75.4722 78.4219 79.1203 83.2895 87.6324 88.9145 89.5504 270.8916 687.3902 689.2863 691.7621 693.8622 694.5842 695.3260 697.7563 889.6394 891.5793 899.2279 -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 -0.897136 0.495146 0.494285 0.473042 -0.880818 0.466468 -0.754448 0.511505 0.437800 0.452100 -0.876865 0.437088 -0.880230 0.451076 0.452995 -0.873303 0.462098 0.451611 -0.846392 0.470308 0.443178 0.714086 -0.407807 -0.361090 -0.434696 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 8.8971 0.5049 0.5057 0.5270 8.8808 0.5335 8.7544 0.4885 0.5622 0.5479 8.8769 0.5629 8.8802 0.5489 0.5470 8.8733 0.5379 0.5484 8.8464 0.5297 0.5568 4.2859 9.4078 9.3611 9.4347 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 -0.8971 0.4951 0.4943 0.4730 -0.8808 0.4665 -0.7544 0.5115 0.4378 0.4521 -0.8769 0.4371 -0.8802 0.4511 0.4530 -0.8733 0.4621 0.4516 -0.8464 0.4703 0.4432 0.7141 -0.4078 -0.3611 -0.4347 1.6853 0.7819 0.7820 0.8023 1.6887 0.8082 1.8782 0.7614 0.7904 0.7753 1.6765 0.7913 1.6791 0.8050 0.8108 1.6992 0.8086 0.8003 1.7136 0.7895 0.7880 3.6337 0.9963 1.0539 0.9726 1.6853 0.7819 0.7820 0.8023 1.6887 0.8082 1.8782 0.7614 0.7904 0.7753 1.6765 0.7913 1.6791 0.8050 0.8108 1.6992 0.8086 0.8003 1.7136 0.7895 0.7880 3.6337 0.9963 1.0539 0.9726 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5328 0.5520 0.5264 0.2454 0.2308 0.6065 0.1943 0.6258 0.7881 0.1040 0.1321 0.1775 0.2272 0.7638 0.8479 0.7887 0.7337 0.7077 0.6751 0.7409 0.7071 0.7833 0.8799 1.0197 0.7924 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010323583 -857.904042199911 16.53123 -15.59870 0.93253 5.05842 -4.85604 0.20239 2.08812 -1.88169 0.20643 0.97631 2.48157 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:.1684,1.9543,1.5868;.8933,1.4281,2.1064;.5138,2.1131,.6317;2.1341,-.1608,2.1169;2.2701,-.1491,-1.5228;1.5637,-.6391,-2.0182;-1.7976,.4764,1.1493;-.6797,1.3681,1.4789;3.0254,-.0905,-2.1119;-2.6878,.8183,1.2567;1.9788,.6356,2.7012;1.8239,.3089,3.59;2.1618,-1.3657,1.0409;1.2322,-1.5996,.9291;2.4059,-.9989,.1738;.8702,2.1434,-.8429;1.4803,1.4112,-1.0701;.0361,1.8841,-1.2538;.2442,-1.3371,-2.775;-.4742,-.7609,-2.4764;.0479,-2.1801,-2.3566;-1.6743,-.4119,-.0072;-.5623,-1.2406,.2174;-2.8108,-1.1488,-.2272;-1.397,.3575,-1.1916; 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 823.0386700310 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 2.077e-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 0.021 sec Total time needed 0.031 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:.1684,1.9543,1.5868;.8933,1.4281,2.1064;.5138,2.1131,.6317;2.1341,-.1608,2.1169;2.2701,-.1491,-1.5228;1.5637,-.6391,-2.0182;-1.7976,.4764,1.1493;-.6797,1.3681,1.4789;3.0254,-.0905,-2.1119;-2.6878,.8183,1.2567;1.9788,.6356,2.7012;1.8239,.3089,3.59;2.1618,-1.3657,1.0409;1.2322,-1.5996,.9291;2.4059,-.9989,.1738;.8702,2.1434,-.8429;1.4803,1.4112,-1.0701;.0361,1.8841,-1.2538;.2442,-1.3371,-2.775;-.4742,-.7609,-2.4764;.0479,-2.1801,-2.3566;-1.6743,-.4119,-.0072;-.5623,-1.2406,.2174;-2.8108,-1.1488,-.2272;-1.397,.3575,-1.1916; -857.98590854 823.03867003 -1681.02457857 -2829.46021574 1148.43563716 -1710.77604567 852.79013713 2.00609267 51.000111101420 51.000111101420 102.000222202841 -54.239796963192 -4.638658805118 -58.878455768310 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 -681.6402 -681.5270 -681.0629 -531.7762 -531.1421 -530.9668 -530.9471 -530.9318 -530.5254 -530.4864 -191.8970 -35.3949 -34.1667 -33.9780 -32.3240 -31.2945 -31.0464 -30.8918 -30.6633 -30.3547 -30.2021 -17.8462 -17.5340 -17.4153 -17.0795 -16.9147 -16.6822 -16.6507 -16.3305 -15.7929 -15.0627 -14.8860 -14.0546 -13.9169 -13.2590 -12.9576 -12.8462 -12.7483 -12.5731 -12.4852 -12.0490 -11.8965 -11.7802 -11.2406 -11.0502 -10.9373 -10.8619 -10.7251 -10.6908 -10.3285 -10.2479 2.2728 3.3052 3.6755 3.9242 4.4094 4.9540 6.0759 6.7629 6.8567 7.5138 7.8137 8.2397 8.7284 8.8234 9.2301 9.6523 9.8963 10.3467 12.4752 12.7635 13.8332 15.2867 20.0444 21.2393 22.2578 22.5290 22.8007 23.1303 23.5015 23.7695 24.2049 24.3724 25.4143 25.6889 25.8807 26.2931 26.7797 27.1454 27.4184 27.7703 28.0152 28.5410 28.7067 29.0586 30.2991 30.5580 30.7189 30.9708 31.3512 31.6620 31.9901 32.1491 32.1858 32.3571 32.7474 33.0092 33.3817 33.7252 34.3855 34.9578 35.1553 35.6040 35.8478 36.1949 36.6900 36.9973 37.6963 38.0991 38.2269 39.1430 40.6559 41.0407 41.6364 42.1215 45.0786 46.0615 46.2291 46.5653 46.8091 47.1155 47.4538 47.5556 47.5642 47.7171 47.7298 47.8425 47.9041 48.0724 48.3839 48.4335 48.6202 48.7455 48.9896 49.2312 49.3257 49.4210 49.6134 50.0092 50.9269 51.2426 51.7026 51.7520 52.6789 53.0513 53.5311 53.8452 54.5740 57.3376 62.1900 65.2578 66.1637 66.7497 66.8399 67.2088 68.3342 68.9249 69.0157 70.7616 72.3105 72.5657 73.5616 73.6166 74.0997 74.8905 75.4833 78.4394 79.1042 83.2980 87.6202 88.9153 89.5503 270.8847 687.4146 689.2875 691.7813 693.8750 694.5902 695.3320 697.7598 889.6358 891.5782 899.2231 -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 -0.897189 0.495072 0.494377 0.473107 -0.880871 0.466559 -0.753930 0.511542 0.437860 0.452066 -0.876889 0.436938 -0.880418 0.451089 0.453222 -0.873298 0.462231 0.451565 -0.847046 0.470710 0.442904 0.714143 -0.407449 -0.361237 -0.435059 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 8.8972 0.5049 0.5056 0.5269 8.8809 0.5334 8.7539 0.4885 0.5621 0.5479 8.8769 0.5631 8.8804 0.5489 0.5468 8.8733 0.5378 0.5484 8.8470 0.5293 0.5571 4.2859 9.4074 9.3612 9.4351 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 -0.8972 0.4951 0.4944 0.4731 -0.8809 0.4666 -0.7539 0.5115 0.4379 0.4521 -0.8769 0.4369 -0.8804 0.4511 0.4532 -0.8733 0.4622 0.4516 -0.8470 0.4707 0.4429 0.7141 -0.4074 -0.3612 -0.4351 1.6852 0.7820 0.7818 0.8022 1.6889 0.8081 1.8789 0.7614 0.7904 0.7753 1.6764 0.7915 1.6789 0.8048 0.8107 1.6993 0.8085 0.8004 1.7130 0.7896 0.7881 3.6335 0.9966 1.0537 0.9724 1.6852 0.7820 0.7818 0.8022 1.6889 0.8081 1.8789 0.7614 0.7904 0.7753 1.6764 0.7915 1.6789 0.8048 0.8107 1.6993 0.8085 0.8004 1.7130 0.7896 0.7881 3.6335 0.9966 1.0537 0.9724 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5329 0.5517 0.5263 0.2453 0.2309 0.6064 0.1942 0.6253 0.7880 0.1047 0.1320 0.1778 0.2273 0.7638 0.8486 0.7889 0.7343 0.7069 0.6751 0.7408 0.7054 0.7837 0.8812 1.0196 0.7902 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010328467 -857.904036442335 16.53743 -15.60032 0.93710 5.07185 -4.87396 0.19789 2.09828 -1.88869 0.20959 0.98044 2.49207 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:.1673,1.953,1.5863;.8957,1.4308,2.1054;.5119,2.1118,.6306;2.1363,-.1596,2.1166;2.2692,-.152,-1.5182;1.5618,-.6383,-2.0157;-1.7991,.4744,1.148;-.6787,1.363,1.479;3.0249,-.0945,-2.1064;-2.689,.8175,1.2537;1.9824,.6391,2.6988;1.8327,.3156,3.5896;2.1622,-1.3677,1.0448;1.2327,-1.6021,.9344;2.4043,-.9999,.1777;.8695,2.1428,-.8436;1.4803,1.4099,-1.0673;.0364,1.8822,-1.2556;.2427,-1.3302,-2.7777;-.4747,-.755,-2.4739;.0445,-2.1762,-2.3671;-1.6751,-.4135,-.0084;-.5623,-1.2407,.216;-2.8109,-1.1513,-.2291;-1.3984,.3569,-1.1926; 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 823.0577290163 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 2.075e-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 0.019 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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:.1673,1.953,1.5863;.8957,1.4308,2.1054;.5119,2.1118,.6306;2.1363,-.1596,2.1166;2.2692,-.152,-1.5182;1.5618,-.6383,-2.0157;-1.7991,.4744,1.148;-.6787,1.363,1.479;3.0249,-.0945,-2.1064;-2.689,.8175,1.2537;1.9824,.6391,2.6988;1.8327,.3156,3.5896;2.1622,-1.3677,1.0448;1.2327,-1.6021,.9344;2.4043,-.9999,.1777;.8695,2.1428,-.8436;1.4803,1.4099,-1.0673;.0364,1.8822,-1.2556;.2427,-1.3302,-2.7777;-.4747,-.755,-2.4739;.0445,-2.1762,-2.3671;-1.6751,-.4135,-.0084;-.5623,-1.2407,.216;-2.8109,-1.1513,-.2291;-1.3984,.3569,-1.1926; -857.98593666 823.05772902 -1681.04366567 -2829.49595543 1148.45228975 -1710.77755070 852.79161404 2.00609096 51.000109421937 51.000109421937 102.000218843875 -54.239968732959 -4.638699740614 -58.878668473573 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 -681.6416 -681.5266 -681.0627 -531.7811 -531.1397 -530.9637 -530.9510 -530.9358 -530.5276 -530.4851 -191.8948 -35.3957 -34.1674 -33.9782 -32.3232 -31.2964 -31.0484 -30.8925 -30.6648 -30.3577 -30.2037 -17.8480 -17.5292 -17.4160 -17.0820 -16.9161 -16.6847 -16.6489 -16.3323 -15.7947 -15.0630 -14.8866 -14.0571 -13.9191 -13.2617 -12.9576 -12.8487 -12.7484 -12.5714 -12.4869 -12.0500 -11.8966 -11.7813 -11.2411 -11.0522 -10.9381 -10.8633 -10.7266 -10.6902 -10.3311 -10.2475 2.2742 3.3045 3.6778 3.9271 4.4088 4.9499 6.0773 6.7696 6.8599 7.5158 7.8151 8.2397 8.7262 8.8232 9.2263 9.6517 9.8908 10.3536 12.4714 12.7668 13.8389 15.2872 20.0529 21.2362 22.2524 22.5248 22.7989 23.1305 23.4919 23.7688 24.2089 24.3713 25.4178 25.6928 25.8765 26.2897 26.7813 27.1436 27.4140 27.7762 28.0198 28.5426 28.7015 29.0650 30.3028 30.5650 30.7152 30.9661 31.3600 31.6657 31.9910 32.1507 32.1915 32.3542 32.7434 33.0039 33.3835 33.7281 34.3847 34.9577 35.1477 35.5977 35.8452 36.1991 36.6953 37.0085 37.6932 38.0990 38.2309 39.1330 40.6636 41.0428 41.6516 42.1219 45.0806 46.0636 46.2393 46.5662 46.8082 47.1117 47.4520 47.5524 47.5624 47.7126 47.7297 47.8415 47.9023 48.0728 48.3807 48.4308 48.6208 48.7388 48.9945 49.2314 49.3242 49.4190 49.6114 49.9992 50.9347 51.2404 51.6958 51.7553 52.6765 53.0493 53.5378 53.8429 54.5806 57.3427 62.1980 65.2608 66.2166 66.7453 66.8371 67.2190 68.3326 68.9356 69.0211 70.7685 72.3075 72.5954 73.5597 73.6127 74.0986 74.9082 75.4752 78.4341 79.0885 83.3025 87.6222 88.9191 89.5530 270.8878 687.4299 689.2840 691.7891 693.8835 694.5982 695.3289 697.7590 889.6361 891.5828 899.2276 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 -0.897364 0.495150 0.494261 0.473040 -0.880878 0.466615 -0.753681 0.511756 0.437879 0.452107 -0.877224 0.437030 -0.880197 0.451059 0.453359 -0.873092 0.462110 0.451577 -0.847447 0.470832 0.442853 0.713980 -0.407385 -0.361207 -0.435133 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 8.8974 0.5049 0.5057 0.5270 8.8809 0.5334 8.7537 0.4882 0.5621 0.5479 8.8772 0.5630 8.8802 0.5489 0.5466 8.8731 0.5379 0.5484 8.8474 0.5292 0.5571 4.2860 9.4074 9.3612 9.4351 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 -0.8974 0.4951 0.4943 0.4730 -0.8809 0.4666 -0.7537 0.5118 0.4379 0.4521 -0.8772 0.4370 -0.8802 0.4511 0.4534 -0.8731 0.4621 0.4516 -0.8474 0.4708 0.4429 0.7140 -0.4074 -0.3612 -0.4351 1.6851 0.7819 0.7819 0.8022 1.6890 0.8081 1.8792 0.7611 0.7903 0.7753 1.6759 0.7914 1.6793 0.8047 0.8106 1.6995 0.8086 0.8004 1.7125 0.7897 0.7881 3.6337 0.9966 1.0538 0.9725 1.6851 0.7819 0.7819 0.8022 1.6890 0.8081 1.8792 0.7611 0.7903 0.7753 1.6759 0.7914 1.6793 0.8047 0.8106 1.6995 0.8086 0.8004 1.7125 0.7897 0.7881 3.6337 0.9966 1.0538 0.9725 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5330 0.5516 0.5261 0.2452 0.2311 0.6061 0.1946 0.6252 0.7880 0.1049 0.1320 0.1779 0.2271 0.7638 0.8490 0.7888 0.7347 0.7066 0.6752 0.7408 0.7046 0.7838 0.8818 1.0197 0.7893 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010329336 -857.904035046014 16.54634 -15.60458 0.94176 5.08168 -4.88379 0.19790 2.11117 -1.89692 0.21425 0.98589 2.50593 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:.1689,1.9525,1.5875;.8958,1.4278,2.1066;.5136,2.111,.632;2.1371,-.1604,2.1184;2.2673,-.1511,-1.5186;1.5603,-.6393,-2.0142;-1.7988,.4765,1.146;-.6785,1.3646,1.4784;3.0219,-.0931,-2.1081;-2.6893,.8177,1.2531;1.9827,.6382,2.7008;1.8316,.3143,3.5909;2.1641,-1.3673,1.0461;1.2342,-1.6,.9351;2.4066,-.9989,.1795;.8691,2.1441,-.8434;1.4784,1.4106,-1.0686;.0354,1.8852,-1.2552;.2431,-1.3335,-2.7792;-.4749,-.7582,-2.4776;.0439,-2.1785,-2.3675;-1.6748,-.4125,-.0094;-.5618,-1.2396,.2155;-2.8106,-1.1506,-.2282;-1.399,.3566,-1.1942; 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 822.9503050987 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 0.010 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 0.018 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 4 179.80200959999996 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:.1689,1.9525,1.5875;.8958,1.4278,2.1066;.5136,2.111,.632;2.1371,-.1604,2.1184;2.2673,-.1511,-1.5186;1.5603,-.6393,-2.0142;-1.7988,.4765,1.146;-.6785,1.3646,1.4784;3.0219,-.0931,-2.1081;-2.6893,.8177,1.2531;1.9827,.6382,2.7008;1.8316,.3143,3.5909;2.1641,-1.3673,1.0461;1.2342,-1.6,.9351;2.4066,-.9989,.1795;.8691,2.1441,-.8434;1.4784,1.4106,-1.0686;.0354,1.8852,-1.2552;.2431,-1.3335,-2.7792;-.4749,-.7582,-2.4776;.0439,-2.1785,-2.3675;-1.6748,-.4125,-.0094;-.5618,-1.2396,.2155;-2.8106,-1.1506,-.2282;-1.399,.3566,-1.1942; -857.98587660 822.95030510 -1680.93618169 -2829.28141970 1148.34523800 -1710.77937376 852.79349716 2.00608867 51.000108427979 51.000108427979 102.000216855959 -54.240162952852 -4.638676424167 -58.878839377019 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 -681.6380 -681.5247 -681.0613 -531.7790 -531.1399 -530.9642 -530.9492 -530.9384 -530.5333 -530.4825 -191.8919 -35.3934 -34.1645 -33.9773 -32.3218 -31.2975 -31.0525 -30.8946 -30.6659 -30.3634 -30.2017 -17.8489 -17.5243 -17.4136 -17.0812 -16.9192 -16.6826 -16.6487 -16.3347 -15.7928 -15.0619 -14.8855 -14.0574 -13.9194 -13.2611 -12.9586 -12.8474 -12.7478 -12.5724 -12.4872 -12.0533 -11.8953 -11.7803 -11.2393 -11.0492 -10.9395 -10.8653 -10.7265 -10.6908 -10.3357 -10.2453 2.2736 3.3044 3.6782 3.9269 4.4089 4.9462 6.0760 6.7650 6.8543 7.5116 7.8177 8.2406 8.7247 8.8238 9.2281 9.6500 9.8915 10.3540 12.4767 12.7698 13.8400 15.2921 20.0480 21.2380 22.2522 22.5287 22.7981 23.1282 23.4952 23.7656 24.2154 24.3698 25.4229 25.6928 25.8822 26.2957 26.7831 27.1421 27.4129 27.7778 28.0215 28.5453 28.7039 29.0606 30.3032 30.5638 30.7172 30.9606 31.3538 31.6604 31.9910 32.1501 32.1867 32.3556 32.7437 33.0046 33.3870 33.7255 34.3843 34.9597 35.1488 35.5936 35.8435 36.1848 36.6924 37.0031 37.6943 38.0966 38.2296 39.1365 40.6618 41.0438 41.6668 42.1228 45.0889 46.0661 46.2400 46.5671 46.8091 47.1140 47.4495 47.5520 47.5637 47.7106 47.7273 47.8367 47.8994 48.0720 48.3805 48.4268 48.6143 48.7340 48.9922 49.2321 49.3210 49.4226 49.6107 50.0090 50.9285 51.2482 51.6955 51.7519 52.6738 53.0503 53.5424 53.8377 54.5804 57.3492 62.2023 65.2660 66.2028 66.7501 66.8212 67.2070 68.3408 68.9305 69.0226 70.7742 72.3124 72.5889 73.5539 73.6142 74.0995 74.9087 75.4787 78.4377 79.0861 83.3043 87.6311 88.9190 89.5564 270.8944 687.4236 689.2812 691.7851 693.8798 694.6004 695.3299 697.7657 889.6397 891.5856 899.2314 -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 -0.897256 0.495056 0.494173 0.473020 -0.880838 0.466601 -0.753808 0.511688 0.437868 0.452125 -0.877076 0.437056 -0.879949 0.451045 0.453332 -0.873019 0.462092 0.451543 -0.847228 0.470689 0.442854 0.713761 -0.407571 -0.361183 -0.434975 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 8.8973 0.5049 0.5058 0.5270 8.8808 0.5334 8.7538 0.4883 0.5621 0.5479 8.8771 0.5629 8.8799 0.5490 0.5467 8.8730 0.5379 0.5485 8.8472 0.5293 0.5571 4.2862 9.4076 9.3612 9.4350 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 -0.8973 0.4951 0.4942 0.4730 -0.8808 0.4666 -0.7538 0.5117 0.4379 0.4521 -0.8771 0.4371 -0.8799 0.4510 0.4533 -0.8730 0.4621 0.4515 -0.8472 0.4707 0.4429 0.7138 -0.4076 -0.3612 -0.4350 1.6852 0.7819 0.7820 0.8022 1.6890 0.8082 1.8790 0.7612 0.7903 0.7753 1.6762 0.7914 1.6796 0.8047 0.8106 1.6996 0.8086 0.8003 1.7128 0.7897 0.7881 3.6341 0.9964 1.0538 0.9725 1.6852 0.7819 0.7820 0.8022 1.6890 0.8082 1.8790 0.7612 0.7903 0.7753 1.6762 0.7914 1.6796 0.8047 0.8106 1.6996 0.8086 0.8003 1.7128 0.7897 0.7881 3.6341 0.9964 1.0538 0.9725 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5327 0.5518 0.5263 0.2455 0.2310 0.6060 0.1947 0.6254 0.7880 0.1046 0.1321 0.1778 0.2271 0.7638 0.8489 0.7888 0.7347 0.7069 0.6751 0.7410 0.7051 0.7839 0.8815 1.0197 0.7901 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010326000 -857.904037393980 16.54130 -15.60203 0.93927 5.07535 -4.87994 0.19540 2.11568 -1.90169 0.21399 0.98296 2.49848 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:.1689,1.9525,1.5875;.8958,1.4278,2.1066;.5136,2.111,.632;2.1371,-.1604,2.1184;2.2673,-.1511,-1.5186;1.5603,-.6393,-2.0142;-1.7988,.4765,1.146;-.6785,1.3646,1.4784;3.0219,-.0931,-2.1081;-2.6893,.8177,1.2531;1.9827,.6382,2.7008;1.8316,.3143,3.5909;2.1641,-1.3673,1.0461;1.2342,-1.6,.9351;2.4066,-.9989,.1795;.8691,2.1441,-.8434;1.4784,1.4106,-1.0686;.0354,1.8852,-1.2552;.2431,-1.3335,-2.7792;-.4749,-.7582,-2.4776;.0439,-2.1785,-2.3675;-1.6748,-.4125,-.0094;-.5618,-1.2396,.2155;-2.8106,-1.1506,-.2282;-1.399,.3566,-1.1942; 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 822.9503050987 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 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.038 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:.1689,1.9525,1.5875;.8958,1.4278,2.1066;.5136,2.111,.632;2.1371,-.1604,2.1184;2.2673,-.1511,-1.5186;1.5603,-.6393,-2.0142;-1.7988,.4765,1.146;-.6785,1.3646,1.4784;3.0219,-.0931,-2.1081;-2.6893,.8177,1.2531;1.9827,.6382,2.7008;1.8316,.3143,3.5909;2.1641,-1.3673,1.0461;1.2342,-1.6,.9351;2.4066,-.9989,.1795;.8691,2.1441,-.8434;1.4784,1.4106,-1.0686;.0354,1.8852,-1.2552;.2431,-1.3335,-2.7792;-.4749,-.7582,-2.4776;.0439,-2.1785,-2.3675;-1.6748,-.4125,-.0094;-.5618,-1.2396,.2155;-2.8106,-1.1506,-.2282;-1.399,.3566,-1.1942; -857.98587711 822.95030510 -1680.93618221 -2829.28157444 1148.34539223 -1710.77940326 852.79352615 2.00608864 51.000108428149 51.000108428149 102.000216856298 -54.240164104982 -4.638676562551 -58.878840667533 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 -681.6374 -681.5244 -681.0616 -531.7775 -531.1407 -530.9652 -530.9488 -530.9390 -530.5334 -530.4837 -191.8924 -35.3934 -34.1645 -33.9774 -32.3214 -31.2978 -31.0527 -30.8948 -30.6661 -30.3635 -30.2022 -17.8487 -17.5240 -17.4138 -17.0814 -16.9195 -16.6826 -16.6490 -16.3348 -15.7930 -15.0620 -14.8856 -14.0574 -13.9196 -13.2612 -12.9586 -12.8474 -12.7477 -12.5725 -12.4872 -12.0533 -11.8952 -11.7803 -11.2393 -11.0494 -10.9396 -10.8654 -10.7264 -10.6910 -10.3358 -10.2457 2.2736 3.3043 3.6781 3.9268 4.4088 4.9461 6.0760 6.7650 6.8542 7.5116 7.8176 8.2405 8.7246 8.8237 9.2281 9.6500 9.8915 10.3539 12.4765 12.7695 13.8398 15.2919 20.0480 21.2381 22.2522 22.5287 22.7982 23.1281 23.4951 23.7656 24.2152 24.3697 25.4228 25.6928 25.8822 26.2955 26.7830 27.1420 27.4128 27.7777 28.0214 28.5452 28.7038 29.0604 30.3030 30.5637 30.7170 30.9606 31.3536 31.6603 31.9909 32.1500 32.1866 32.3556 32.7436 33.0045 33.3869 33.7255 34.3842 34.9597 35.1488 35.5935 35.8434 36.1848 36.6924 37.0030 37.6943 38.0965 38.2296 39.1364 40.6619 41.0438 41.6666 42.1228 45.0888 46.0662 46.2400 46.5671 46.8092 47.1139 47.4494 47.5519 47.5637 47.7104 47.7271 47.8366 47.8992 48.0719 48.3805 48.4266 48.6140 48.7339 48.9920 49.2320 49.3209 49.4225 49.6108 50.0088 50.9284 51.2479 51.6953 51.7519 52.6737 53.0502 53.5423 53.8376 54.5803 57.3491 62.2020 65.2657 66.2026 66.7501 66.8211 67.2069 68.3406 68.9304 69.0224 70.7740 72.3123 72.5887 73.5537 73.6143 74.0994 74.9085 75.4785 78.4379 79.0862 83.3040 87.6310 88.9188 89.5562 270.8940 687.4230 689.2812 691.7848 693.8792 694.6000 695.3294 697.7665 889.6401 891.5855 899.2315 -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 -0.897232 0.495052 0.494166 0.473021 -0.880848 0.466606 -0.753827 0.511683 0.437872 0.452133 -0.877084 0.437059 -0.879949 0.451045 0.453334 -0.873014 0.462090 0.451540 -0.847240 0.470693 0.442860 0.713752 -0.407566 -0.361182 -0.434965 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 8.8972 0.5049 0.5058 0.5270 8.8808 0.5334 8.7538 0.4883 0.5621 0.5479 8.8771 0.5629 8.8799 0.5490 0.5467 8.8730 0.5379 0.5485 8.8472 0.5293 0.5571 4.2862 9.4076 9.3612 9.4350 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 -0.8972 0.4951 0.4942 0.4730 -0.8808 0.4666 -0.7538 0.5117 0.4379 0.4521 -0.8771 0.4371 -0.8799 0.4510 0.4533 -0.8730 0.4621 0.4515 -0.8472 0.4707 0.4429 0.7138 -0.4076 -0.3612 -0.4350 1.6852 0.7819 0.7820 0.8022 1.6889 0.8082 1.8790 0.7612 0.7903 0.7753 1.6762 0.7914 1.6796 0.8047 0.8106 1.6996 0.8086 0.8003 1.7127 0.7897 0.7881 3.6341 0.9964 1.0538 0.9725 1.6852 0.7819 0.7820 0.8022 1.6889 0.8082 1.8790 0.7612 0.7903 0.7753 1.6762 0.7914 1.6796 0.8047 0.8106 1.6996 0.8086 0.8003 1.7127 0.7897 0.7881 3.6341 0.9964 1.0538 0.9725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5327 0.5518 0.5263 0.2455 0.2309 0.6060 0.1947 0.6254 0.7880 0.1046 0.1321 0.1778 0.2271 0.7638 0.8489 0.7887 0.7347 0.7069 0.6751 0.7410 0.7051 0.7839 0.8815 1.0197 0.7901 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010326000 -857.904037908603 16.54130 -15.60199 0.93931 5.07535 -4.87992 0.19543 2.11568 -1.90168 0.21400 0.98300 2.49859