Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4446,-.7468,-.1177;.1735,-.5986,1.2374;1.6962,-1.2674,-.3226;-.56,-1.4454,-.7592;.4524,.6706,-.7553;1.1996,1.2046,-.3707;-.4404,1.1678,-.6842;-2.4742,-1.0329,.203;-1.8205,1.7597,-.5143;-2.2805,1.8913,-1.3467;2.5845,1.6153,.4568;3.18,.9144,.1716;-2.329,1.0686,-.0229;2.3876,1.4087,1.3758;-2.9006,-.3536,.7395;-2.427,-.4014,1.5764; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 458.0623070762 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 2.072e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.047 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4446,-.7468,-.1177;.1735,-.5986,1.2374;1.6962,-1.2674,-.3226;-.56,-1.4454,-.7592;.4524,.6706,-.7553;1.1996,1.2046,-.3707;-.4404,1.1678,-.6842;-2.4742,-1.0329,.203;-1.8205,1.7597,-.5143;-2.2805,1.8913,-1.3467;2.5845,1.6153,.4568;3.18,.9144,.1716;-2.329,1.0686,-.0229;2.3876,1.4087,1.3758;-2.9006,-.3536,.7395;-2.427,-.4014,1.5764; -629.11503688 458.06230708 -1087.17734396 -1785.51091321 698.33356925 -1254.47581961 625.36078273 2.00600334 35.999996063731 35.999996063731 71.999992127462 -39.204251693482 -3.289029675822 -42.493281369305 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6351 -681.5506 -681.4444 -531.7037 -531.6569 -531.1291 -531.0534 -192.2743 -35.6275 -34.3806 -34.2683 -32.0511 -31.5413 -31.2005 -30.7806 -18.0745 -17.5888 -17.3219 -17.0109 -16.6934 -15.8950 -15.2481 -15.0250 -13.8767 -13.5192 -13.2161 -12.7745 -12.5649 -12.5519 -12.0503 -11.8934 -11.5155 -11.4155 -11.1855 -10.9742 -10.6916 2.4909 2.9247 3.9186 4.8320 5.4744 6.1143 7.2194 7.7072 8.0382 8.4094 9.2205 9.8987 10.6270 13.1720 14.1946 15.0956 21.6114 22.0766 22.3441 23.2735 23.5727 24.8675 24.9588 25.5007 26.3706 26.7104 27.3990 27.9394 29.4934 29.9196 29.9228 30.5796 30.6415 30.9982 31.4483 31.9251 32.6020 33.2119 33.6776 33.9578 34.1068 34.6419 34.8443 35.1110 35.4880 36.2481 36.7690 37.0851 37.4423 37.9721 39.7356 40.0973 41.3196 44.9690 45.5844 45.6897 46.6114 46.9400 47.1399 47.2995 47.5367 47.6017 47.9592 48.0075 48.3000 48.7128 48.7447 48.9216 49.0679 51.6033 52.3068 52.5631 53.2966 56.5060 57.4107 58.3616 63.9658 64.9635 67.1210 67.6298 68.1153 69.1570 69.5897 71.7720 72.1571 73.0167 74.0355 77.7918 81.3967 88.5692 88.8130 89.5658 269.9919 687.1563 688.3340 692.9847 696.9523 890.8102 892.0744 900.2508 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.721529 -0.394608 -0.363955 -0.379317 -0.803352 0.503247 0.511143 0.458992 -0.864908 0.438108 -0.812444 0.454253 0.468119 0.450185 -0.832172 0.445179 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2785 9.3946 9.3640 9.3793 8.8034 0.4968 0.4889 0.5410 8.8649 0.5619 8.8124 0.5457 0.5319 0.5498 8.8322 0.5548 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7215 -0.3946 -0.3640 -0.3793 -0.8034 0.5032 0.5111 0.4590 -0.8649 0.4381 -0.8124 0.4543 0.4681 0.4502 -0.8322 0.4452 3.6392 1.0102 1.0485 1.0340 1.8405 0.7646 0.7626 0.7896 1.6938 0.7900 1.7471 0.7802 0.8049 0.7807 1.7266 0.7891 3.6392 1.0102 1.0485 1.0340 1.8405 0.7646 0.7626 0.7896 1.6938 0.7900 1.7471 0.7802 0.8049 0.7807 1.7266 0.7891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9542 1.0018 0.9481 0.6534 0.6035 0.5318 0.1601 0.2255 0.7426 0.7884 0.6402 0.7694 0.7765 0.1635 0.7777 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 12 14 14 15 -0.005556999 -629.063581928084 -4.54800 4.49140 -0.05661 9.68647 -8.65330 1.03316 0.74915 -0.46952 0.27964 1.07183 2.72439 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4448,-.7468,-.1173;.1746,-.5998,1.2382;1.6964,-1.2668,-.3231;-.5606,-1.4449,-.7577;.4522,.6701,-.7548;1.1989,1.2047,-.3699;-.4405,1.1675,-.6846;-2.4711,-1.0316,.2033;-1.8208,1.76,-.5145;-2.2805,1.8928,-1.3468;2.5845,1.615,.4565;3.1797,.9141,.1711;-2.3291,1.0685,-.0239;2.3878,1.4087,1.3752;-2.9009,-.3549,.7395;-2.4292,-.4014,1.5759; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 458.0905281348 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 2.071e-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 0.059 sec Total time needed 0.084 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4448,-.7468,-.1173;.1746,-.5998,1.2382;1.6964,-1.2668,-.3231;-.5606,-1.4449,-.7577;.4522,.6701,-.7548;1.1989,1.2047,-.3699;-.4405,1.1675,-.6846;-2.4711,-1.0316,.2033;-1.8208,1.76,-.5145;-2.2805,1.8928,-1.3468;2.5845,1.615,.4565;3.1797,.9141,.1711;-2.3291,1.0685,-.0239;2.3878,1.4087,1.3752;-2.9009,-.3549,.7395;-2.4292,-.4014,1.5759; -629.11505255 458.09052813 -1087.20558069 -1785.56095189 698.35537120 -1254.48191739 625.36686484 2.00599358 35.999996704966 35.999996704966 71.999993409931 -39.205032820354 -3.289096026986 -42.494128847340 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6401 -681.5483 -681.4448 -531.7082 -531.6571 -531.1326 -531.0473 -192.2738 -35.6303 -34.3847 -34.2672 -32.0559 -31.5454 -31.2068 -30.7878 -18.0775 -17.5942 -17.3267 -17.0161 -16.7012 -15.8985 -15.2493 -15.0278 -13.8769 -13.5199 -13.2184 -12.7752 -12.5671 -12.5534 -12.0526 -11.8958 -11.5173 -11.4162 -11.1882 -10.9764 -10.6940 2.4927 2.9277 3.9241 4.8342 5.4843 6.1164 7.2209 7.7038 8.0377 8.4093 9.2224 9.8970 10.6300 13.1695 14.1986 15.0988 21.6129 22.0835 22.3442 23.2730 23.5770 24.8680 24.9611 25.5013 26.3808 26.7109 27.3968 27.9390 29.4923 29.9160 29.9215 30.5784 30.6460 30.9945 31.4534 31.9234 32.6031 33.2108 33.6801 33.9536 34.1063 34.6397 34.8419 35.1090 35.4878 36.2477 36.7689 37.0825 37.4421 37.9752 39.7498 40.0978 41.3293 44.9674 45.5833 45.7018 46.6115 46.9390 47.1402 47.2964 47.5340 47.5994 47.9574 48.0065 48.3080 48.7056 48.7490 48.9254 49.0626 51.6046 52.3093 52.5607 53.2956 56.5112 57.4051 58.3752 63.9715 65.0028 67.1283 67.6348 68.1164 69.1517 69.5907 71.7801 72.2007 73.0119 74.0231 77.7858 81.4052 88.5681 88.8113 89.5788 270.0017 687.1629 688.3416 692.9828 696.9453 890.8164 892.0729 900.2498 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.721216 -0.394560 -0.363948 -0.379156 -0.803063 0.503276 0.511089 0.459063 -0.864855 0.438182 -0.812508 0.454310 0.468009 0.450227 -0.832415 0.445134 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2788 9.3946 9.3639 9.3792 8.8031 0.4967 0.4889 0.5409 8.8649 0.5618 8.8125 0.5457 0.5320 0.5498 8.8324 0.5549 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7212 -0.3946 -0.3639 -0.3792 -0.8031 0.5033 0.5111 0.4591 -0.8649 0.4382 -0.8125 0.4543 0.4680 0.4502 -0.8324 0.4451 3.6396 1.0103 1.0484 1.0342 1.8408 0.7646 0.7626 0.7897 1.6939 0.7899 1.7471 0.7802 0.8051 0.7807 1.7263 0.7890 3.6396 1.0103 1.0484 1.0342 1.8408 0.7646 0.7626 0.7897 1.6939 0.7899 1.7471 0.7802 0.8051 0.7807 1.7263 0.7890 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9544 1.0018 0.9480 0.6538 0.6034 0.5319 0.1602 0.2255 0.7423 0.7884 0.6404 0.7694 0.7764 0.1634 0.7779 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 12 14 14 15 -0.005557245 -629.063582100603 -4.54933 4.49488 -0.05445 9.68915 -8.65162 1.03752 0.74464 -0.46754 0.27710 1.07527 2.73312 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4448,-.7468,-.1173;.1746,-.5998,1.2382;1.6964,-1.2668,-.3231;-.5606,-1.4449,-.7577;.4522,.6701,-.7548;1.1989,1.2047,-.3699;-.4405,1.1675,-.6846;-2.4711,-1.0316,.2033;-1.8208,1.76,-.5145;-2.2805,1.8928,-1.3468;2.5845,1.615,.4565;3.1797,.9141,.1711;-2.3291,1.0685,-.0239;2.3878,1.4087,1.3752;-2.9009,-.3549,.7395;-2.4292,-.4014,1.5759; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 458.0905281348 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 2.071e-02 Time for diagonalization 0.009 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 0.037 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4448,-.7468,-.1173;.1746,-.5998,1.2382;1.6964,-1.2668,-.3231;-.5606,-1.4449,-.7577;.4522,.6701,-.7548;1.1989,1.2047,-.3699;-.4405,1.1675,-.6846;-2.4711,-1.0316,.2033;-1.8208,1.76,-.5145;-2.2805,1.8928,-1.3468;2.5845,1.615,.4565;3.1797,.9141,.1711;-2.3291,1.0685,-.0239;2.3878,1.4087,1.3752;-2.9009,-.3549,.7395;-2.4292,-.4014,1.5759; -629.11504332 458.09052813 -1087.20557145 -1785.56043898 698.35486753 -1254.48132805 625.36628473 2.00599450 35.999996704471 35.999996704471 71.999993408943 -39.205015961451 -3.289095377891 -42.494111339341 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6394 -681.5491 -681.4451 -531.7079 -531.6559 -531.1321 -531.0438 -192.2738 -35.6303 -34.3846 -34.2675 -32.0557 -31.5451 -31.2060 -30.7872 -18.0774 -17.5941 -17.3264 -17.0159 -16.7003 -15.8986 -15.2493 -15.0278 -13.8767 -13.5195 -13.2180 -12.7752 -12.5670 -12.5531 -12.0525 -11.8958 -11.5173 -11.4162 -11.1879 -10.9760 -10.6930 2.4928 2.9279 3.9243 4.8343 5.4846 6.1165 7.2209 7.7040 8.0377 8.4094 9.2225 9.8971 10.6300 13.1694 14.1986 15.0988 21.6130 22.0838 22.3443 23.2731 23.5772 24.8682 24.9613 25.5015 26.3813 26.7112 27.3970 27.9393 29.4926 29.9163 29.9218 30.5786 30.6465 30.9948 31.4537 31.9235 32.6031 33.2110 33.6801 33.9537 34.1063 34.6397 34.8419 35.1090 35.4878 36.2477 36.7689 37.0825 37.4421 37.9751 39.7500 40.0978 41.3295 44.9675 45.5833 45.7018 46.6119 46.9394 47.1405 47.2967 47.5343 47.5997 47.9582 48.0069 48.3087 48.7058 48.7492 48.9255 49.0627 51.6048 52.3097 52.5608 53.2959 56.5112 57.4052 58.3752 63.9718 65.0035 67.1283 67.6348 68.1166 69.1518 69.5907 71.7803 72.2015 73.0120 74.0233 77.7859 81.4053 88.5679 88.8114 89.5788 270.0017 687.1644 688.3433 692.9840 696.9456 890.8163 892.0729 900.2497 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.721215 -0.394568 -0.363951 -0.379150 -0.803061 0.503274 0.511088 0.459043 -0.864853 0.438180 -0.812492 0.454303 0.468003 0.450220 -0.832368 0.445115 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2788 9.3946 9.3640 9.3791 8.8031 0.4967 0.4889 0.5410 8.8649 0.5618 8.8125 0.5457 0.5320 0.5498 8.8324 0.5549 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7212 -0.3946 -0.3640 -0.3791 -0.8031 0.5033 0.5111 0.4590 -0.8649 0.4382 -0.8125 0.4543 0.4680 0.4502 -0.8324 0.4451 3.6396 1.0102 1.0484 1.0342 1.8409 0.7646 0.7626 0.7897 1.6939 0.7899 1.7471 0.7802 0.8051 0.7807 1.7264 0.7890 3.6396 1.0102 1.0484 1.0342 1.8409 0.7646 0.7626 0.7897 1.6939 0.7899 1.7471 0.7802 0.8051 0.7807 1.7264 0.7890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9544 1.0018 0.9480 0.6538 0.6034 0.5319 0.1602 0.2255 0.7423 0.7884 0.6404 0.7694 0.7764 0.1635 0.7779 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 12 14 14 15 -0.005557245 -629.063572864082 -4.54933 4.49483 -0.05450 9.68915 -8.65161 1.03754 0.74464 -0.46756 0.27709 1.07529 2.73316