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:.9412,1.9408,.6977;1.7539,1.2411,.5762;.7247,2.3149,-.2261;2.7597,.1907,-.6444;-.22,-1.6963,2.7196;-.5836,-.8985,2.3012;-1.1408,.4989,1.1674;.1209,1.4135,.9723;-.8753,-2.3773,2.5528;-1.8776,.9559,1.5844;2.7355,.315,.3135;2.5006,-.5827,.6952;1.9742,-2.0343,1.1725;1.2411,-1.9484,1.8249;1.5643,-2.4649,.419;.324,2.5764,-1.7119;.7513,1.8309,-2.1727;-.6157,2.3591,-1.7413;1.3698,.064,-2.3568;1.3929,-.356,-3.2186;.6683,-.3773,-1.8499;-1.584,-.1778,-.084;-.4561,-.9096,-.5408;-2.6373,-1.0205,.1726;-1.9255,.7701,-1.0534; 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 828.7501640259 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.970e-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:.9412,1.9408,.6977;1.7539,1.2411,.5762;.7247,2.3149,-.2261;2.7597,.1907,-.6444;-.22,-1.6963,2.7196;-.5836,-.8985,2.3012;-1.1408,.4989,1.1674;.1209,1.4135,.9723;-.8753,-2.3773,2.5528;-1.8776,.9559,1.5844;2.7355,.315,.3135;2.5006,-.5827,.6952;1.9742,-2.0343,1.1725;1.2411,-1.9484,1.8249;1.5643,-2.4649,.419;.324,2.5764,-1.7119;.7513,1.8309,-2.1727;-.6157,2.3591,-1.7413;1.3698,.064,-2.3568;1.3929,-.356,-3.2186;.6683,-.3773,-1.8499;-1.584,-.1778,-.084;-.4561,-.9096,-.5408;-2.6373,-1.0205,.1726;-1.9255,.7701,-1.0534; -857.98263352 828.75016403 -1686.73279754 -2840.39495522 1153.66215768 -1710.76302075 852.78038723 2.00610034 51.000062389193 51.000062389193 102.000124778386 -54.234177835620 -4.637375003224 -58.871552838844 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 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-531.0071 -530.5372 -530.5000 -192.1414 -35.6472 -34.4412 -34.1849 -32.4955 -31.4118 -31.1527 -30.9301 -30.7806 -30.4560 -30.2183 -17.8157 -17.7604 -17.6558 -17.2906 -16.8264 -16.7810 -16.5047 -16.2763 -15.9622 -15.2675 -15.1892 -14.1539 -13.5602 -13.5432 -13.2175 -13.0958 -12.8285 -12.7837 -12.6207 -12.3793 -12.0570 -11.9430 -11.4667 -11.3414 -11.2173 -10.8949 -10.8576 -10.5666 -10.3618 -10.2020 2.0508 3.0035 3.5064 4.1818 4.3374 4.8649 6.0671 6.1169 6.7778 7.2174 7.5330 7.8663 8.3756 8.7248 9.0122 9.1295 9.9620 10.5945 11.7154 12.8561 14.0222 15.0391 20.0510 20.6910 22.0822 22.5395 22.9544 23.2454 23.6397 24.1898 24.3547 24.8523 24.9435 25.5492 25.8321 26.1953 26.4474 26.7936 27.0538 27.5909 28.0179 28.3322 28.8783 29.1863 29.5238 30.0047 30.4911 31.0414 31.4381 31.7052 31.8571 31.8850 32.3226 32.6627 32.8973 33.4307 33.6096 34.0213 34.0794 34.8541 35.2005 35.3664 35.9961 36.2080 36.3733 36.6832 37.0487 37.4533 37.8830 39.2490 39.3149 40.4445 40.8692 41.1123 45.2822 45.9080 46.1067 46.4174 46.4818 47.0061 47.2472 47.3758 47.5205 47.6379 47.6952 47.7368 47.9554 48.1211 48.1998 48.3052 48.3842 48.5044 48.8730 48.9666 49.0269 49.2300 49.4753 49.9857 50.6606 51.1139 51.7687 52.2663 52.8418 53.2834 53.3747 53.9184 55.8626 56.6926 61.0481 65.5752 65.9392 66.9905 67.2817 67.8496 68.0249 68.8824 69.1183 70.2765 71.5491 72.4057 72.6998 73.3196 73.5557 74.5839 75.7630 76.9328 79.2329 83.3070 88.1096 88.9880 89.3202 270.4191 687.8334 689.2795 690.7952 692.8512 694.5352 695.3639 697.6011 890.2228 891.7890 899.7944 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 -0.888978 0.500344 0.485800 0.447554 -0.854989 0.465072 -0.780620 0.502691 0.430780 0.453243 -0.885143 0.479732 -0.866032 0.465152 0.423078 -0.858463 0.454446 0.454845 -0.874984 0.439237 0.467891 0.718715 -0.421449 -0.360867 -0.397055 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 8.8890 0.4997 0.5142 0.5524 8.8550 0.5349 8.7806 0.4973 0.5692 0.5468 8.8851 0.5203 8.8660 0.5348 0.5769 8.8585 0.5456 0.5452 8.8750 0.5608 0.5321 4.2813 9.4214 9.3609 9.3971 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 -0.8890 0.5003 0.4858 0.4476 -0.8550 0.4651 -0.7806 0.5027 0.4308 0.4532 -0.8851 0.4797 -0.8660 0.4652 0.4231 -0.8585 0.4544 0.4548 -0.8750 0.4392 0.4679 0.7187 -0.4214 -0.3609 -0.3971 1.6985 0.7674 0.7937 0.8036 1.6902 0.7985 1.8670 0.7744 0.7963 0.7739 1.6857 0.7980 1.6830 0.8088 0.8060 1.7162 0.8110 0.7948 1.6746 0.7906 0.7967 3.6337 0.9848 1.0537 1.0128 1.6985 0.7674 0.7937 0.8036 1.6902 0.7985 1.8670 0.7744 0.7963 0.7739 1.6857 0.7980 1.6830 0.8088 0.8060 1.7162 0.8110 0.7948 1.6746 0.7906 0.7967 3.6337 0.9848 1.0537 1.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4796 0.5687 0.5702 0.2863 0.2245 0.7441 0.6901 0.7953 0.1545 0.1037 0.1980 0.7662 0.7538 0.6019 0.1938 0.6543 0.7956 0.6974 0.7459 0.1135 0.7888 0.6841 0.1018 0.8280 1.0195 0.9271 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 13 5 6 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 20 22 21 22 21 23 21 24 -0.010724179 -857.901788095728 15.22964 -15.07758 0.15206 2.25504 -2.47199 -0.21695 2.15698 -3.07592 -0.91894 0.95637 2.43089 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:.9412,1.941,.6978;1.7529,1.2402,.5767;.7255,2.3148,-.2263;2.76,.1908,-.6444;-.2199,-1.6962,2.7198;-.5839,-.8982,2.3019;-1.1406,.4988,1.1675;.1202,1.4146,.9722;-.875,-2.3774,2.5524;-1.8778,.9547,1.585;2.7351,.3148,.3134;2.5004,-.583,.695;1.9744,-2.0343,1.1732;1.2416,-1.9487,1.826;1.5645,-2.4652,.4198;.3234,2.5763,-1.7116;.7515,1.8317,-2.1732;-.6162,2.3581,-1.741;1.3698,.0644,-2.3584;1.3933,-.356,-3.22;.6697,-.3785,-1.8509;-1.584,-.1773,-.084;-.4564,-.909,-.5415;-2.6375,-1.0199,.1725;-1.9257,.7713,-1.0526; 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 828.7187681608 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.971e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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:.9412,1.941,.6978;1.7529,1.2402,.5767;.7255,2.3148,-.2263;2.76,.1908,-.6444;-.2199,-1.6962,2.7198;-.5839,-.8982,2.3019;-1.1406,.4988,1.1675;.1202,1.4146,.9722;-.875,-2.3774,2.5524;-1.8778,.9547,1.585;2.7351,.3148,.3134;2.5004,-.583,.695;1.9744,-2.0343,1.1732;1.2416,-1.9487,1.826;1.5645,-2.4652,.4198;.3234,2.5763,-1.7116;.7515,1.8317,-2.1732;-.6162,2.3581,-1.741;1.3698,.0644,-2.3584;1.3933,-.356,-3.22;.6697,-.3785,-1.8509;-1.584,-.1773,-.084;-.4564,-.909,-.5415;-2.6375,-1.0199,.1725;-1.9257,.7713,-1.0526; -857.98260908 828.71876816 -1686.70137724 -2840.33480477 1153.63342753 -1710.76277038 852.78016130 2.00610057 51.000062030904 51.000062030904 102.000124061807 -54.234192706371 -4.637369860015 -58.871562566386 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 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46.4187 46.4823 47.0076 47.2497 47.3760 47.5225 47.6402 47.6967 47.7377 47.9547 48.1219 48.2015 48.3075 48.3845 48.5043 48.8754 48.9675 49.0294 49.2327 49.4773 49.9874 50.6613 51.1170 51.7688 52.2648 52.8415 53.2845 53.3758 53.9159 55.8597 56.6938 61.0548 65.5766 65.9384 66.9894 67.2845 67.8551 68.0207 68.8786 69.1166 70.2754 71.5521 72.4027 72.7045 73.3129 73.5545 74.5831 75.7664 76.9322 79.2342 83.3123 88.1119 88.9901 89.3185 270.4251 687.8319 689.2796 690.7928 692.8470 694.5360 695.3648 697.6023 890.2243 891.7885 899.7946 -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 -0.888979 0.500340 0.485821 0.447523 -0.854990 0.465051 -0.780504 0.502688 0.430777 0.453224 -0.885104 0.479744 -0.866010 0.465162 0.423065 -0.858515 0.454480 0.454894 -0.874949 0.439212 0.467834 0.718620 -0.421393 -0.360984 -0.397008 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 8.8890 0.4997 0.5142 0.5525 8.8550 0.5349 8.7805 0.4973 0.5692 0.5468 8.8851 0.5203 8.8660 0.5348 0.5769 8.8585 0.5455 0.5451 8.8749 0.5608 0.5322 4.2814 9.4214 9.3610 9.3970 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 -0.8890 0.5003 0.4858 0.4475 -0.8550 0.4651 -0.7805 0.5027 0.4308 0.4532 -0.8851 0.4797 -0.8660 0.4652 0.4231 -0.8585 0.4545 0.4549 -0.8749 0.4392 0.4678 0.7186 -0.4214 -0.3610 -0.3970 1.6985 0.7674 0.7937 0.8036 1.6902 0.7986 1.8671 0.7744 0.7963 0.7739 1.6857 0.7979 1.6830 0.8088 0.8060 1.7162 0.8110 0.7948 1.6745 0.7907 0.7968 3.6339 0.9849 1.0536 1.0129 1.6985 0.7674 0.7937 0.8036 1.6902 0.7986 1.8671 0.7744 0.7963 0.7739 1.6857 0.7979 1.6830 0.8088 0.8060 1.7162 0.8110 0.7948 1.6745 0.7907 0.7968 3.6339 0.9849 1.0536 1.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4796 0.5687 0.5703 0.2862 0.2246 0.7442 0.6901 0.7953 0.1545 0.1037 0.1980 0.7662 0.7540 0.6018 0.1938 0.6543 0.7957 0.6975 0.7458 0.1134 0.7889 0.6843 0.1017 0.8282 1.0194 0.9270 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 13 5 6 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 20 22 21 22 21 23 21 24 -0.010722503 -857.901773534288 15.23241 -15.07741 0.15500 2.24704 -2.46738 -0.22035 2.15740 -3.07603 -0.91864 0.95732 2.43332 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:.941,1.9412,.698;1.753,1.2408,.5761;.7245,2.315,-.226;2.7596,.1902,-.6447;-.2199,-1.6961,2.7201;-.5836,-.8982,2.3019;-1.1406,.4987,1.1676;.1206,1.4142,.9728;-.8749,-2.3775,2.5524;-1.8781,.9539,1.5853;2.7344,.3145,.313;2.4995,-.5829,.6953;1.9748,-2.0345,1.1741;1.242,-1.9489,1.8269;1.5648,-2.4656,.4208;.3237,2.576,-1.7114;.7515,1.8312,-2.1731;-.616,2.3585,-1.7409;1.3716,.0634,-2.3591;1.3938,-.3555,-3.2214;.6693,-.3774,-1.8529;-1.584,-.177,-.084;-.4566,-.9084,-.5418;-2.6377,-1.0196,.1726;-1.9261,.7718,-1.0522; 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 828.6755900285 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.971e-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 0.022 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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46.4177 46.4840 47.0067 47.2490 47.3768 47.5223 47.6400 47.6940 47.7383 47.9551 48.1220 48.1981 48.3057 48.3844 48.5055 48.8757 48.9677 49.0283 49.2335 49.4762 49.9881 50.6621 51.1131 51.7679 52.2637 52.8393 53.2866 53.3754 53.9143 55.8599 56.6944 61.0592 65.5763 65.9340 66.9889 67.2856 67.8560 68.0113 68.8780 69.1137 70.2760 71.5480 72.3992 72.7013 73.3104 73.5328 74.5850 75.7681 76.9335 79.2363 83.3145 88.1141 88.9897 89.3150 270.4261 687.8293 689.2760 690.7915 692.8431 694.5324 695.3662 697.6033 890.2264 891.7883 899.7951 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 -0.888917 0.500323 0.485840 0.447581 -0.854975 0.465035 -0.780460 0.502681 0.430763 0.453259 -0.885208 0.479754 -0.865987 0.465156 0.423070 -0.858467 0.454438 0.454939 -0.874866 0.439210 0.467801 0.718459 -0.421302 -0.361120 -0.397007 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 8.8889 0.4997 0.5142 0.5524 8.8550 0.5350 8.7805 0.4973 0.5692 0.5467 8.8852 0.5202 8.8660 0.5348 0.5769 8.8585 0.5456 0.5451 8.8749 0.5608 0.5322 4.2815 9.4213 9.3611 9.3970 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 -0.8889 0.5003 0.4858 0.4476 -0.8550 0.4650 -0.7805 0.5027 0.4308 0.4533 -0.8852 0.4798 -0.8660 0.4652 0.4231 -0.8585 0.4544 0.4549 -0.8749 0.4392 0.4678 0.7185 -0.4213 -0.3611 -0.3970 1.6986 0.7674 0.7936 0.8036 1.6902 0.7986 1.8672 0.7744 0.7963 0.7739 1.6856 0.7979 1.6831 0.8088 0.8060 1.7162 0.8110 0.7948 1.6746 0.7907 0.7968 3.6341 0.9850 1.0534 1.0128 1.6986 0.7674 0.7936 0.8036 1.6902 0.7986 1.8672 0.7744 0.7963 0.7739 1.6856 0.7979 1.6831 0.8088 0.8060 1.7162 0.8110 0.7948 1.6746 0.7907 0.7968 3.6341 0.9850 1.0534 1.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4797 0.5686 0.5703 0.2862 0.2245 0.7441 0.6901 0.7953 0.1545 0.1037 0.1979 0.7662 0.7541 0.6018 0.1938 0.6543 0.7957 0.6976 0.7457 0.1133 0.7889 0.6845 0.1015 0.8285 1.0192 0.9270 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 13 5 6 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 20 22 21 22 21 23 21 24 -0.010721177 -857.901775640289 15.23190 -15.07912 0.15278 2.24516 -2.46291 -0.21775 2.15565 -3.07639 -0.92074 0.95839 2.43604 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:.941,1.9412,.698;1.753,1.2408,.5761;.7245,2.315,-.226;2.7596,.1902,-.6447;-.2199,-1.6961,2.7201;-.5836,-.8982,2.3019;-1.1406,.4987,1.1676;.1206,1.4142,.9728;-.8749,-2.3775,2.5524;-1.8781,.9539,1.5853;2.7344,.3145,.313;2.4995,-.5829,.6953;1.9748,-2.0345,1.1741;1.242,-1.9489,1.8269;1.5648,-2.4656,.4208;.3237,2.576,-1.7114;.7515,1.8312,-2.1731;-.616,2.3585,-1.7409;1.3716,.0634,-2.3591;1.3938,-.3555,-3.2214;.6693,-.3774,-1.8529;-1.584,-.177,-.084;-.4566,-.9084,-.5418;-2.6377,-1.0196,.1726;-1.9261,.7718,-1.0522; 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 828.6755900285 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.971e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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