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:.1514,2.5012,1.1599;.9722,1.9986,1.5134;.2629,2.4736,.1331;2.4412,.7724,.888;2.5407,.3655,-.8677;2.2295,-.5784,-1.0154;-1.6642,.8235,1.4534;-.6656,1.8842,1.3516;3.3911,.4454,-1.3054;-2.5928,1.0408,1.5579;2.1489,1.0406,1.7852;1.739,.2511,2.1525;-.7135,-2.1216,-2.369;-1.2361,-2.8782,-2.0946;-1.1238,-1.3648,-1.9252;.4602,2.1102,-1.3206;1.2443,1.5207,-1.3211;-.2863,1.5287,-1.5123;1.7132,-2.0839,-1.1468;1.3984,-2.2869,-.2615;.8965,-2.1321,-1.6937;-1.4321,-.3602,.6214;-.1106,-.7664,.8479;-2.3262,-1.3715,.874;-1.5501,.0009,-.769; 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 828.1792367107 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 2.141e-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:.1514,2.5012,1.1599;.9722,1.9986,1.5134;.2629,2.4736,.1331;2.4412,.7724,.888;2.5407,.3655,-.8677;2.2295,-.5784,-1.0154;-1.6642,.8235,1.4534;-.6656,1.8842,1.3516;3.3911,.4454,-1.3054;-2.5928,1.0408,1.5579;2.1489,1.0406,1.7852;1.739,.2511,2.1525;-.7135,-2.1216,-2.369;-1.2361,-2.8782,-2.0946;-1.1238,-1.3648,-1.9252;.4602,2.1102,-1.3206;1.2443,1.5207,-1.3211;-.2863,1.5287,-1.5123;1.7132,-2.0839,-1.1468;1.3984,-2.2869,-.2615;.8965,-2.1321,-1.6937;-1.4321,-.3602,.6214;-.1106,-.7664,.8479;-2.3262,-1.3715,.874;-1.5501,.0009,-.769; -857.98494907 828.17923671 -1686.16418578 -2839.58945063 1153.42526485 -1710.75432577 852.76937671 2.00611604 51.000028137462 51.000028137462 102.000056274924 -54.234179238469 -4.637941081962 -58.872120320431 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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46.2225 46.4191 46.8460 47.0578 47.3812 47.5303 47.5761 47.6756 47.7491 47.8804 48.0480 48.0750 48.1194 48.3478 48.4303 48.4881 48.7613 48.7967 49.1519 49.3030 49.6340 50.1749 50.7185 51.1718 51.4509 51.9018 52.1961 53.1744 53.6510 53.7542 55.0007 57.4283 62.0901 65.4525 66.5553 66.8421 67.0693 67.3504 68.0490 68.5689 69.2699 70.4658 71.3550 73.0317 73.2604 73.6566 73.8589 74.6310 76.3498 76.8233 78.1476 83.2276 87.8471 88.8486 89.5186 270.6906 687.0219 689.8479 692.4682 692.7510 694.4476 695.5082 697.3008 889.5958 891.6202 899.3449 -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 -0.878414 0.489368 0.488469 0.462321 -0.892164 0.477081 -0.755465 0.510489 0.438600 0.452416 -0.858134 0.446538 -0.854810 0.431832 0.466831 -0.871514 0.462998 0.455245 -0.871429 0.434835 0.464073 0.710350 -0.411510 -0.364209 -0.433797 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 8.8784 0.5106 0.5115 0.5377 8.8922 0.5229 8.7555 0.4895 0.5614 0.5476 8.8581 0.5535 8.8548 0.5682 0.5332 8.8715 0.5370 0.5448 8.8714 0.5652 0.5359 4.2896 9.4115 9.3642 9.4338 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 -0.8784 0.4894 0.4885 0.4623 -0.8922 0.4771 -0.7555 0.5105 0.4386 0.4524 -0.8581 0.4465 -0.8548 0.4318 0.4668 -0.8715 0.4630 0.4552 -0.8714 0.4348 0.4641 0.7104 -0.4115 -0.3642 -0.4338 1.7172 0.7885 0.7883 0.8079 1.6831 0.7994 1.8782 0.7618 0.7898 0.7754 1.7116 0.7912 1.6891 0.7948 0.7966 1.7036 0.8068 0.7979 1.6870 0.8016 0.8096 3.6431 0.9879 1.0502 0.9763 1.7172 0.7885 0.7883 0.8079 1.6831 0.7994 1.8782 0.7618 0.7898 0.7754 1.7116 0.7912 1.6891 0.7948 0.7966 1.7036 0.8068 0.7979 1.6870 0.8016 0.8096 3.6431 0.9879 1.0502 0.9763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5626 0.5495 0.5263 0.2262 0.2394 0.1320 0.6724 0.5908 0.7867 0.1317 0.2044 0.2298 0.7634 0.8454 0.7717 0.7957 0.6959 0.1505 0.6727 0.7376 0.7794 0.6599 0.9011 1.0150 0.7780 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010487946 -857.902962151062 13.39497 -12.82524 0.56973 4.78236 -4.68930 0.09306 -4.70475 4.66235 -0.04240 0.57883 1.47127 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:.1516,2.5012,1.1602;.972,1.9987,1.5144;.2646,2.4739,.1335;2.4411,.7723,.8885;2.5411,.3662,-.8672;2.2272,-.5766,-1.0165;-1.6641,.8235,1.4533;-.6658,1.8841,1.3509;3.391,.4447,-1.306;-2.5927,1.0411,1.5573;2.149,1.0406,1.7857;1.7392,.2511,2.1533;-.7135,-2.1212,-2.3691;-1.2353,-2.8779,-2.0938;-1.1243,-1.3644,-1.9259;.4601,2.1104,-1.3203;1.2437,1.5204,-1.3208;-.2867,1.5295,-1.5131;1.713,-2.0825,-1.1467;1.4,-2.2882,-.2615;.8965,-2.1365,-1.6934;-1.4321,-.3601,.6212;-.1104,-.7659,.8466;-2.3257,-1.3719,.8743;-1.5512,.0009,-.7691; 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 828.1817168076 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 2.141e-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:.1516,2.5012,1.1602;.972,1.9987,1.5144;.2646,2.4739,.1335;2.4411,.7723,.8885;2.5411,.3662,-.8672;2.2272,-.5766,-1.0165;-1.6641,.8235,1.4533;-.6658,1.8841,1.3509;3.391,.4447,-1.306;-2.5927,1.0411,1.5573;2.149,1.0406,1.7857;1.7392,.2511,2.1533;-.7135,-2.1212,-2.3691;-1.2353,-2.8779,-2.0938;-1.1243,-1.3644,-1.9259;.4601,2.1104,-1.3203;1.2437,1.5204,-1.3208;-.2867,1.5295,-1.5131;1.713,-2.0825,-1.1467;1.4,-2.2882,-.2615;.8965,-2.1365,-1.6934;-1.4321,-.3601,.6212;-.1104,-.7659,.8466;-2.3257,-1.3719,.8743;-1.5512,.0009,-.7691; -857.98492072 828.18171681 -1686.16663752 -2839.60080742 1153.43416990 -1710.75405530 852.76913459 2.00611629 51.000028608645 51.000028608645 102.000057217290 -54.234195277140 -4.637938065005 -58.872133342144 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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46.2250 46.4227 46.8441 47.0585 47.3823 47.5325 47.5782 47.6761 47.7522 47.8799 48.0488 48.0771 48.1204 48.3455 48.4322 48.4890 48.7673 48.7985 49.1550 49.3021 49.6308 50.1725 50.7228 51.1742 51.4537 51.8965 52.1946 53.1755 53.6544 53.7528 55.0022 57.4300 62.0921 65.4553 66.5602 66.8456 67.0737 67.3505 68.0475 68.5720 69.2687 70.4664 71.3576 73.0344 73.2558 73.6566 73.8413 74.6424 76.3556 76.8187 78.1534 83.2306 87.8464 88.8507 89.5200 270.6907 687.0195 689.8488 692.4676 692.7494 694.4446 695.5070 697.3029 889.5991 891.6217 899.3469 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 -0.878444 0.489375 0.488480 0.462375 -0.892174 0.477247 -0.755430 0.510505 0.438608 0.452396 -0.858168 0.446507 -0.854755 0.431763 0.466856 -0.871481 0.462993 0.455229 -0.871502 0.434824 0.464074 0.710357 -0.411523 -0.364275 -0.433835 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 8.8784 0.5106 0.5115 0.5376 8.8922 0.5228 8.7554 0.4895 0.5614 0.5476 8.8582 0.5535 8.8548 0.5682 0.5331 8.8715 0.5370 0.5448 8.8715 0.5652 0.5359 4.2896 9.4115 9.3643 9.4338 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 -0.8784 0.4894 0.4885 0.4624 -0.8922 0.4772 -0.7554 0.5105 0.4386 0.4524 -0.8582 0.4465 -0.8548 0.4318 0.4669 -0.8715 0.4630 0.4552 -0.8715 0.4348 0.4641 0.7104 -0.4115 -0.3643 -0.4338 1.7172 0.7885 0.7883 0.8078 1.6831 0.7992 1.8783 0.7617 0.7898 0.7754 1.7116 0.7912 1.6892 0.7948 0.7966 1.7036 0.8068 0.7978 1.6868 0.8015 0.8096 3.6432 0.9878 1.0502 0.9762 1.7172 0.7885 0.7883 0.8078 1.6831 0.7992 1.8783 0.7617 0.7898 0.7754 1.7116 0.7912 1.6892 0.7948 0.7966 1.7036 0.8068 0.7978 1.6868 0.8015 0.8096 3.6432 0.9878 1.0502 0.9762 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5627 0.5495 0.5262 0.2261 0.2394 0.1320 0.6724 0.5908 0.7867 0.1318 0.2041 0.2299 0.7634 0.8453 0.7718 0.7957 0.6959 0.1506 0.6727 0.7377 0.7795 0.6599 0.9012 1.0149 0.7780 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010487171 -857.902949669534 13.39545 -12.82549 0.56996 4.77768 -4.69024 0.08744 -4.70392 4.65940 -0.04453 0.57835 1.47005 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:.1515,2.5012,1.1603;.9723,1.9989,1.514;.2638,2.4737,.1335;2.4411,.7721,.8885;2.5407,.3658,-.8674;2.2288,-.5778,-1.0157;-1.6642,.8236,1.4531;-.6655,1.8838,1.3516;3.3908,.4453,-1.3058;-2.5928,1.0414,1.5568;2.149,1.0405,1.7857;1.7393,.2511,2.1535;-.7137,-2.1221,-2.369;-1.2359,-2.8783,-2.093;-1.1239,-1.3647,-1.9261;.4602,2.1105,-1.3202;1.2438,1.5204,-1.3206;-.2866,1.5299,-1.5131;1.7131,-2.0832,-1.1471;1.3996,-2.2881,-.2619;.8964,-2.1338,-1.6937;-1.4321,-.3601,.6211;-.1103,-.7656,.8464;-2.3255,-1.372,.8744;-1.5515,.0007,-.7693; 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 828.1662771198 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 2.141e-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:.1515,2.5012,1.1603;.9723,1.9989,1.514;.2638,2.4737,.1335;2.4411,.7721,.8885;2.5407,.3658,-.8674;2.2288,-.5778,-1.0157;-1.6642,.8236,1.4531;-.6655,1.8838,1.3516;3.3908,.4453,-1.3058;-2.5928,1.0414,1.5568;2.149,1.0405,1.7857;1.7393,.2511,2.1535;-.7137,-2.1221,-2.369;-1.2359,-2.8783,-2.093;-1.1239,-1.3647,-1.9261;.4602,2.1105,-1.3202;1.2438,1.5204,-1.3206;-.2866,1.5299,-1.5131;1.7131,-2.0832,-1.1471;1.3996,-2.2881,-.2619;.8964,-2.1338,-1.6937;-1.4321,-.3601,.6211;-.1103,-.7656,.8464;-2.3255,-1.372,.8744;-1.5515,.0007,-.7693; -857.98491020 828.16627712 -1686.15118732 -2839.56724846 1153.41606114 -1710.75391346 852.76900326 2.00611644 51.000028547445 51.000028547445 102.000057094891 -54.234191616760 -4.637932311177 -58.872123927937 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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46.2241 46.4207 46.8451 47.0573 47.3814 47.5311 47.5768 47.6750 47.7502 47.8795 48.0484 48.0755 48.1197 48.3473 48.4302 48.4885 48.7632 48.7977 49.1530 49.3014 49.6301 50.1728 50.7210 51.1733 51.4535 51.8992 52.1950 53.1752 53.6526 53.7549 55.0014 57.4290 62.0908 65.4567 66.5584 66.8433 67.0709 67.3506 68.0471 68.5710 69.2706 70.4654 71.3566 73.0310 73.2588 73.6537 73.8522 74.6364 76.3572 76.8192 78.1541 83.2293 87.8463 88.8499 89.5189 270.6902 687.0201 689.8469 692.4673 692.7502 694.4461 695.5091 697.3022 889.5983 891.6213 899.3465 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 -0.878450 0.489374 0.488483 0.462350 -0.892164 0.477207 -0.755435 0.510508 0.438594 0.452398 -0.858148 0.446511 -0.854750 0.431809 0.466820 -0.871472 0.463012 0.455221 -0.871491 0.434825 0.464084 0.710345 -0.411532 -0.364263 -0.433838 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 8.8784 0.5106 0.5115 0.5377 8.8922 0.5228 8.7554 0.4895 0.5614 0.5476 8.8581 0.5535 8.8547 0.5682 0.5332 8.8715 0.5370 0.5448 8.8715 0.5652 0.5359 4.2897 9.4115 9.3643 9.4338 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 -0.8784 0.4894 0.4885 0.4623 -0.8922 0.4772 -0.7554 0.5105 0.4386 0.4524 -0.8581 0.4465 -0.8547 0.4318 0.4668 -0.8715 0.4630 0.4552 -0.8715 0.4348 0.4641 0.7103 -0.4115 -0.3643 -0.4338 1.7172 0.7885 0.7882 0.8078 1.6831 0.7992 1.8782 0.7617 0.7898 0.7754 1.7116 0.7912 1.6892 0.7948 0.7966 1.7036 0.8068 0.7978 1.6869 0.8015 0.8096 3.6432 0.9878 1.0502 0.9762 1.7172 0.7885 0.7882 0.8078 1.6831 0.7992 1.8782 0.7617 0.7898 0.7754 1.7116 0.7912 1.6892 0.7948 0.7966 1.7036 0.8068 0.7978 1.6869 0.8015 0.8096 3.6432 0.9878 1.0502 0.9762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5627 0.5495 0.5262 0.2261 0.2394 0.1320 0.6724 0.5908 0.7867 0.1318 0.2042 0.2299 0.7634 0.8453 0.7718 0.7957 0.6960 0.1506 0.6726 0.7377 0.7795 0.6599 0.9012 1.0149 0.7781 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010487072 -857.902944355217 13.39636 -12.82547 0.57089 4.78036 -4.68889 0.09148 -4.70194 4.65906 -0.04288 0.57976 1.47363 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:.1515,2.501,1.1604;.972,1.9985,1.5143;.2637,2.4737,.1337;2.4414,.7724,.8888;2.5407,.366,-.8671;2.227,-.577,-1.016;-1.6642,.8237,1.453;-.6658,1.8839,1.3514;3.3906,.4444,-1.3061;-2.5928,1.0417,1.5563;2.1492,1.0405,1.786;1.7396,.2509,2.1536;-.7138,-2.1227,-2.3686;-1.2362,-2.879,-2.0933;-1.1241,-1.3655,-1.9254;.4605,2.1108,-1.3201;1.2443,1.521,-1.3206;-.2863,1.5299,-1.5126;1.7133,-2.0827,-1.1476;1.4006,-2.2881,-.2621;.8964,-2.1342,-1.6938;-1.4321,-.3599,.6208;-.1103,-.7652,.8464;-2.3254,-1.3718,.8742;-1.5514,.001,-.7695; 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 828.1703548206 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 2.141e-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:.1515,2.501,1.1604;.972,1.9985,1.5143;.2637,2.4737,.1337;2.4414,.7724,.8888;2.5407,.366,-.8671;2.227,-.577,-1.016;-1.6642,.8237,1.453;-.6658,1.8839,1.3514;3.3906,.4444,-1.3061;-2.5928,1.0417,1.5563;2.1492,1.0405,1.786;1.7396,.2509,2.1536;-.7138,-2.1227,-2.3686;-1.2362,-2.879,-2.0933;-1.1241,-1.3655,-1.9254;.4605,2.1108,-1.3201;1.2443,1.521,-1.3206;-.2863,1.5299,-1.5126;1.7133,-2.0827,-1.1476;1.4006,-2.2881,-.2621;.8964,-2.1342,-1.6938;-1.4321,-.3599,.6208;-.1103,-.7652,.8464;-2.3254,-1.3718,.8742;-1.5514,.001,-.7695; -857.98491491 828.17035482 -1686.15526973 -2839.57510558 1153.41983585 -1710.75412082 852.76920591 2.00611620 51.000029231366 51.000029231366 102.000058462733 -54.234201434953 -4.637938071594 -58.872139506548 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 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46.2245 46.4191 46.8453 47.0580 47.3812 47.5324 47.5769 47.6757 47.7514 47.8804 48.0481 48.0760 48.1193 48.3464 48.4307 48.4876 48.7652 48.7985 49.1518 49.3025 49.6289 50.1746 50.7214 51.1734 51.4545 51.9004 52.1963 53.1766 53.6538 53.7529 55.0029 57.4279 62.0892 65.4588 66.5589 66.8449 67.0723 67.3504 68.0466 68.5709 69.2693 70.4648 71.3567 73.0329 73.2592 73.6530 73.8477 74.6380 76.3609 76.8226 78.1551 83.2291 87.8486 88.8498 89.5174 270.6896 687.0200 689.8491 692.4683 692.7503 694.4473 695.5122 697.3043 889.5970 891.6215 899.3481 -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 -0.878454 0.489374 0.488473 0.462351 -0.892182 0.477166 -0.755423 0.510500 0.438607 0.452396 -0.858138 0.446500 -0.854755 0.431816 0.466842 -0.871468 0.463002 0.455221 -0.871454 0.434815 0.464106 0.710330 -0.411524 -0.364259 -0.433841 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 8.8785 0.5106 0.5115 0.5376 8.8922 0.5228 8.7554 0.4895 0.5614 0.5476 8.8581 0.5535 8.8548 0.5682 0.5332 8.8715 0.5370 0.5448 8.8715 0.5652 0.5359 4.2897 9.4115 9.3643 9.4338 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 -0.8785 0.4894 0.4885 0.4624 -0.8922 0.4772 -0.7554 0.5105 0.4386 0.4524 -0.8581 0.4465 -0.8548 0.4318 0.4668 -0.8715 0.4630 0.4552 -0.8715 0.4348 0.4641 0.7103 -0.4115 -0.3643 -0.4338 1.7172 0.7885 0.7883 0.8078 1.6831 0.7993 1.8783 0.7617 0.7898 0.7754 1.7116 0.7912 1.6892 0.7948 0.7966 1.7036 0.8068 0.7978 1.6869 0.8015 0.8095 3.6432 0.9878 1.0502 0.9762 1.7172 0.7885 0.7883 0.8078 1.6831 0.7993 1.8783 0.7617 0.7898 0.7754 1.7116 0.7912 1.6892 0.7948 0.7966 1.7036 0.8068 0.7978 1.6869 0.8015 0.8095 3.6432 0.9878 1.0502 0.9762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5627 0.5495 0.5262 0.2261 0.2394 0.1319 0.6724 0.5908 0.7867 0.1318 0.2043 0.2299 0.7634 0.8452 0.7718 0.7957 0.6959 0.1506 0.6726 0.7377 0.7795 0.6599 0.9012 1.0149 0.7781 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010487273 -857.902947788890 13.39472 -12.82550 0.56922 4.77714 -4.68813 0.08900 -4.70120 4.65704 -0.04416 0.57782 1.46871 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:.1515,2.501,1.1604;.972,1.9985,1.5143;.2637,2.4737,.1337;2.4414,.7724,.8888;2.5407,.366,-.8671;2.227,-.577,-1.016;-1.6642,.8237,1.453;-.6658,1.8839,1.3514;3.3906,.4444,-1.3061;-2.5928,1.0417,1.5563;2.1492,1.0405,1.786;1.7396,.2509,2.1536;-.7138,-2.1227,-2.3686;-1.2362,-2.879,-2.0933;-1.1241,-1.3655,-1.9254;.4605,2.1108,-1.3201;1.2443,1.521,-1.3206;-.2863,1.5299,-1.5126;1.7133,-2.0827,-1.1476;1.4006,-2.2881,-.2621;.8964,-2.1342,-1.6938;-1.4321,-.3599,.6208;-.1103,-.7652,.8464;-2.3254,-1.3718,.8742;-1.5514,.001,-.7695; 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 828.1703548206 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 2.141e-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 0.027 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:.1515,2.501,1.1604;.972,1.9985,1.5143;.2637,2.4737,.1337;2.4414,.7724,.8888;2.5407,.366,-.8671;2.227,-.577,-1.016;-1.6642,.8237,1.453;-.6658,1.8839,1.3514;3.3906,.4444,-1.3061;-2.5928,1.0417,1.5563;2.1492,1.0405,1.786;1.7396,.2509,2.1536;-.7138,-2.1227,-2.3686;-1.2362,-2.879,-2.0933;-1.1241,-1.3655,-1.9254;.4605,2.1108,-1.3201;1.2443,1.521,-1.3206;-.2863,1.5299,-1.5126;1.7133,-2.0827,-1.1476;1.4006,-2.2881,-.2621;.8964,-2.1342,-1.6938;-1.4321,-.3599,.6208;-.1103,-.7652,.8464;-2.3254,-1.3718,.8742;-1.5514,.001,-.7695; -857.98491620 828.17035482 -1686.15527102 -2839.57517064 1153.41989962 -1710.75416732 852.76925112 2.00611615 51.000029221944 51.000029221944 102.000058443888 -54.234202365077 -4.637938488736 -58.872140853813 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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-531.0350 -530.6078 -530.5850 -530.5176 -191.9863 -35.4839 -34.2610 -34.0837 -32.5601 -31.2470 -31.0858 -30.8433 -30.6545 -30.2999 -30.2389 -17.8015 -17.5441 -17.4939 -17.0310 -16.9066 -16.7753 -16.5256 -16.2086 -15.9328 -15.1241 -15.0002 -14.1867 -13.8363 -13.3437 -13.1061 -12.9880 -12.7974 -12.6967 -12.4542 -12.0921 -11.9842 -11.8285 -11.3562 -11.1744 -10.9618 -10.8899 -10.8066 -10.3926 -10.3503 -10.2808 2.2534 3.3733 3.6301 3.8794 4.3347 4.8199 6.0519 6.8871 6.9577 7.5253 7.6925 7.9761 8.2643 8.8926 8.9934 9.4782 9.7991 10.1689 12.3935 12.6571 13.7587 15.1475 20.1047 20.7448 22.4921 22.5542 22.8669 23.0694 23.1947 23.9043 24.0999 24.6756 25.3718 25.7869 25.8572 26.1023 26.7255 26.9679 27.1338 27.6511 27.8758 28.2198 29.1946 29.4572 29.8821 30.2371 30.8511 31.0178 31.3824 31.5264 31.5499 32.0081 32.2442 32.5923 32.8984 33.0607 33.3666 34.0525 34.4232 34.5669 35.3249 35.4503 36.0236 36.6992 36.7379 37.2284 37.6476 37.8912 38.3487 38.6777 39.9762 40.8720 41.2081 41.7513 45.0737 46.1455 46.2247 46.4194 46.8455 47.0581 47.3812 47.5323 47.5772 47.6759 47.7516 47.8803 48.0481 48.0760 48.1194 48.3464 48.4309 48.4875 48.7652 48.7987 49.1520 49.3026 49.6291 50.1746 50.7214 51.1736 51.4546 51.9006 52.1966 53.1769 53.6539 53.7527 55.0029 57.4282 62.0895 65.4591 66.5590 66.8450 67.0722 67.3508 68.0469 68.5708 69.2694 70.4651 71.3569 73.0328 73.2597 73.6533 73.8475 74.6377 76.3610 76.8228 78.1554 83.2294 87.8491 88.8500 89.5177 270.6900 687.0201 689.8487 692.4682 692.7505 694.4475 695.5123 697.3044 889.5979 891.6215 899.3483 -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 -0.878457 0.489366 0.488469 0.462356 -0.892178 0.477161 -0.755423 0.510501 0.438598 0.452395 -0.858130 0.446493 -0.854769 0.431823 0.466848 -0.871469 0.463001 0.455220 -0.871448 0.434818 0.464115 0.710334 -0.411525 -0.364262 -0.433837 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 8.8785 0.5106 0.5115 0.5376 8.8922 0.5228 8.7554 0.4895 0.5614 0.5476 8.8581 0.5535 8.8548 0.5682 0.5332 8.8715 0.5370 0.5448 8.8714 0.5652 0.5359 4.2897 9.4115 9.3643 9.4338 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 -0.8785 0.4894 0.4885 0.4624 -0.8922 0.4772 -0.7554 0.5105 0.4386 0.4524 -0.8581 0.4465 -0.8548 0.4318 0.4668 -0.8715 0.4630 0.4552 -0.8714 0.4348 0.4641 0.7103 -0.4115 -0.3643 -0.4338 1.7172 0.7885 0.7883 0.8078 1.6831 0.7993 1.8783 0.7617 0.7898 0.7754 1.7116 0.7912 1.6892 0.7948 0.7966 1.7036 0.8068 0.7978 1.6869 0.8015 0.8095 3.6432 0.9878 1.0502 0.9762 1.7172 0.7885 0.7883 0.8078 1.6831 0.7993 1.8783 0.7617 0.7898 0.7754 1.7116 0.7912 1.6892 0.7948 0.7966 1.7036 0.8068 0.7978 1.6869 0.8015 0.8095 3.6432 0.9878 1.0502 0.9762 0.0000 0.0000 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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