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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5921,.4226,.2067;-.5514,.4275,.9942;.6619,1.578,-.5699;1.7298,.2867,.9895;.5458,-.7473,-.751;.5853,-1.6634,-.3064;-.2417,-.7155,-1.4315;-.6909,2.8079,-.9915;-2.7628,.6883,-.0402;3.2466,-2.3358,2.1948;-1.3987,-.6344,-2.3028;-2.0819,-.0629,-1.8438;.6682,-2.9933,.456;-.1684,-3.2423,.8555;-1.197,-.2063,-3.1376;1.2913,-2.8316,1.2034;-2.9875,.9292,-.9438;-2.5997,1.8254,-1.0528;-1.547,3.2239,-1.1624;-1.6495,3.8889,-.4802;2.323,-2.1764,2.3977;2.1842,-1.2365,2.2231; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 671.4079390573 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 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5921,.4226,.2067;-.5514,.4275,.9942;.6619,1.578,-.5699;1.7298,.2867,.9895;.5458,-.7473,-.751;.5853,-1.6634,-.3064;-.2417,-.7155,-1.4315;-.6909,2.8079,-.9915;-2.7628,.6883,-.0402;3.2466,-2.3358,2.1948;-1.3987,-.6344,-2.3028;-2.0819,-.0629,-1.8438;.6682,-2.9933,.456;-.1684,-3.2423,.8555;-1.197,-.2063,-3.1376;1.2913,-2.8316,1.2034;-2.9875,.9292,-.9438;-2.5997,1.8254,-1.0528;-1.547,3.2239,-1.1624;-1.6495,3.8889,-.4802;2.323,-2.1764,2.3977;2.1842,-1.2365,2.2231; -781.68948266 671.40793906 -1453.09742172 -2421.65713390 968.55971218 -1558.70572692 777.01624426 2.00601434 45.999945715320 45.999945715320 91.999891430640 -49.231696365469 -4.185591011556 -53.417287377025 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7852 -681.7369 -681.5656 -531.3305 -531.0278 -530.9478 -530.8414 -530.6376 -530.3995 -192.3504 -35.7361 -34.5015 -34.3547 -31.7154 -31.1931 -30.9128 -30.7286 -30.5760 -30.1533 -17.8355 -17.7387 -16.9830 -16.7753 -16.7341 -16.6319 -16.1869 -15.9689 -15.3132 -15.1349 -13.8305 -13.3849 -13.0558 -12.9678 -12.7725 -12.6270 -12.4398 -12.3151 -12.0313 -11.8612 -11.5499 -11.3445 -10.8106 -10.7213 -10.6094 -10.3848 -10.1424 2.6749 2.9931 3.7464 3.9605 4.6215 5.5230 6.1371 6.7593 7.5920 7.9755 8.0099 8.4028 8.9188 9.0955 10.0735 10.3817 11.1891 13.1643 14.0280 14.8899 21.6781 22.0825 22.5430 23.0866 23.2396 23.7805 24.0339 24.6775 25.1999 25.3850 25.8891 26.0763 26.4978 26.7067 27.1841 27.6577 28.0750 28.4912 29.4414 29.9492 30.1438 30.9403 31.0401 31.4400 31.5985 31.9127 31.9551 32.1756 32.6501 32.9549 33.3308 33.6623 33.8140 34.3462 34.6264 34.7557 34.9415 36.3313 36.5501 36.8921 37.2342 37.4189 38.7221 39.7539 40.4934 41.2692 42.2874 45.0916 45.7170 46.2811 47.1408 47.3703 47.4720 47.7072 47.7987 47.8409 47.9391 48.0617 48.1489 48.2923 48.3985 48.4966 48.6550 48.7723 48.9198 49.0612 49.3796 49.5321 50.2372 51.7723 52.2029 52.6336 53.0306 53.5587 53.6018 54.9705 56.8119 59.8351 65.4792 66.4646 67.2985 67.3170 68.1793 68.4248 68.9318 69.3667 69.7392 72.7384 73.5535 74.0240 74.5755 75.1685 76.4323 80.0166 82.3466 88.3739 89.0551 89.0825 270.3432 687.6787 688.5676 691.8386 693.6512 695.3361 698.1502 890.5320 891.3571 899.4588 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729040 -0.387290 -0.385940 -0.380686 -0.805904 0.513759 0.517260 0.463263 0.435875 0.434597 -0.874756 0.474422 -0.863329 0.436351 0.437828 0.466059 -0.866431 0.458650 -0.853546 0.428897 -0.841599 0.463479 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2710 9.3873 9.3859 9.3807 8.8059 0.4862 0.4827 0.5367 0.5641 0.5654 8.8748 0.5256 8.8633 0.5636 0.5622 0.5339 8.8664 0.5414 8.8535 0.5711 8.8416 0.5365 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.7290 -0.3873 -0.3859 -0.3807 -0.8059 0.5138 0.5173 0.4633 0.4359 0.4346 -0.8748 0.4744 -0.8633 0.4364 0.4378 0.4661 -0.8664 0.4586 -0.8535 0.4289 -0.8416 0.4635 3.6213 1.0209 1.0271 1.0326 1.8275 0.7589 0.7526 0.7967 0.8013 0.7922 1.6844 0.8014 1.6942 0.7912 0.7905 0.8063 1.6902 0.8128 1.6824 0.7974 1.7028 0.7915 3.6213 1.0209 1.0271 1.0326 1.8275 0.7589 0.7526 0.7967 0.8013 0.7922 1.6844 0.8014 1.6942 0.7912 0.7905 0.8063 1.6902 0.8128 1.6824 0.7974 1.7028 0.7915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9602 0.9053 0.9302 0.7310 0.5393 0.5027 0.2125 0.2439 0.7083 0.7776 0.7933 0.6037 0.7877 0.1959 0.7899 0.6456 0.1600 0.6681 0.1448 0.7981 0.7224 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 17 18 18 19 20 21 -0.008067645 -781.620982979487 -5.97153 6.17657 0.20504 -5.66670 5.37618 -0.29052 -3.66172 3.93467 0.27295 0.44827 1.13940 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5927,.4232,.2068;-.5496,.4284,.9955;.6618,1.5776,-.5704;1.7316,.2867,.9883;.5454,-.7475,-.7505;.5837,-1.6634,-.3057;-.2405,-.7154,-1.4317;-.6912,2.8075,-.9954;-2.765,.6865,-.0401;3.2471,-2.3366,2.1995;-1.3982,-.6342,-2.3056;-2.0812,-.0629,-1.8468;.6663,-2.9936,.4575;-.1701,-3.2416,.858;-1.1968,-.2059,-3.1408;1.2904,-2.8313,1.2039;-2.9875,.9298,-.9435;-2.5982,1.825,-1.0509;-1.5464,3.2268,-1.1632;-1.6503,3.8828,-.4718;2.3221,-2.1743,2.3964;2.1858,-1.2348,2.2176; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 671.3250804636 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 0.009 sec Total time needed 0.020 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5927,.4232,.2068;-.5496,.4284,.9955;.6618,1.5776,-.5704;1.7316,.2867,.9883;.5454,-.7475,-.7505;.5837,-1.6634,-.3057;-.2405,-.7154,-1.4317;-.6912,2.8075,-.9954;-2.765,.6865,-.0401;3.2471,-2.3366,2.1995;-1.3982,-.6342,-2.3056;-2.0812,-.0629,-1.8468;.6663,-2.9936,.4575;-.1701,-3.2416,.858;-1.1968,-.2059,-3.1408;1.2904,-2.8313,1.2039;-2.9875,.9298,-.9435;-2.5982,1.825,-1.0509;-1.5464,3.2268,-1.1632;-1.6503,3.8828,-.4718;2.3221,-2.1743,2.3964;2.1858,-1.2348,2.2176; -781.68950182 671.32508046 -1453.01458228 -2421.48463681 968.47005453 -1558.70414291 777.01464110 2.00601644 45.999946062921 45.999946062921 91.999892125843 -49.231388280543 -4.185502419054 -53.416890699597 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7918 -681.7402 -681.5708 -531.3350 -531.0280 -530.9470 -530.8458 -530.6432 -530.3985 -192.3559 -35.7425 -34.5083 -34.3602 -31.7193 -31.1895 -30.9109 -30.7259 -30.5761 -30.1558 -17.8408 -17.7440 -16.9852 -16.7730 -16.7326 -16.6285 -16.1914 -15.9735 -15.3179 -15.1409 -13.8281 -13.3844 -13.0615 -12.9653 -12.7742 -12.6244 -12.4409 -12.3207 -12.0356 -11.8665 -11.5544 -11.3475 -10.8109 -10.7232 -10.6104 -10.3853 -10.1439 2.6724 2.9891 3.7415 3.9577 4.6161 5.5245 6.1339 6.7553 7.5880 7.9761 8.0023 8.4005 8.9175 9.0893 10.0631 10.3799 11.1777 13.1662 14.0233 14.8884 21.6847 22.0869 22.5456 23.0999 23.2376 23.7706 24.0354 24.6800 25.1948 25.3823 25.8866 26.0660 26.4925 26.7062 27.1972 27.6578 28.0651 28.4866 29.4411 29.9518 30.1393 30.9437 31.0383 31.4281 31.6011 31.9088 31.9521 32.1745 32.6478 32.9514 33.3274 33.6553 33.8115 34.3396 34.6237 34.7499 34.9373 36.3239 36.5455 36.8888 37.2259 37.4124 38.7046 39.7442 40.4938 41.2710 42.2868 45.0922 45.7153 46.2733 47.1393 47.3743 47.4730 47.7073 47.8007 47.8441 47.9365 48.0571 48.1523 48.2935 48.3985 48.4963 48.6523 48.7662 48.9159 49.0572 49.3932 49.5243 50.2273 51.7811 52.2026 52.6363 53.0304 53.5539 53.6150 54.9705 56.8057 59.8164 65.5076 66.4661 67.2880 67.3079 68.1790 68.4083 68.9145 69.3621 69.7302 72.7416 73.5562 74.0322 74.5574 75.1353 76.4002 79.9909 82.3274 88.3773 89.0511 89.0831 270.3414 687.6815 688.5587 691.8356 693.6519 695.3199 698.1350 890.5369 891.3485 899.4587 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729055 -0.387037 -0.385459 -0.380820 -0.805851 0.513704 0.517171 0.463109 0.435751 0.434555 -0.874642 0.474261 -0.863369 0.436323 0.437795 0.466135 -0.866286 0.458263 -0.853090 0.428788 -0.841978 0.463621 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2709 9.3870 9.3855 9.3808 8.8059 0.4863 0.4828 0.5369 0.5642 0.5654 8.8746 0.5257 8.8634 0.5637 0.5622 0.5339 8.8663 0.5417 8.8531 0.5712 8.8420 0.5364 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.7291 -0.3870 -0.3855 -0.3808 -0.8059 0.5137 0.5172 0.4631 0.4358 0.4346 -0.8746 0.4743 -0.8634 0.4363 0.4378 0.4661 -0.8663 0.4583 -0.8531 0.4288 -0.8420 0.4636 3.6212 1.0212 1.0278 1.0325 1.8276 0.7591 0.7529 0.7968 0.8013 0.7923 1.6845 0.8015 1.6941 0.7912 0.7905 0.8062 1.6899 0.8133 1.6829 0.7974 1.7023 0.7914 3.6212 1.0212 1.0278 1.0325 1.8276 0.7591 0.7529 0.7968 0.8013 0.7923 1.6845 0.8015 1.6941 0.7912 0.7905 0.8062 1.6899 0.8133 1.6829 0.7974 1.7023 0.7914 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9608 0.9060 0.9295 0.7303 0.5394 0.5035 0.2126 0.2434 0.7085 0.7779 0.7933 0.6046 0.7877 0.1952 0.7900 0.6455 0.1600 0.6684 0.1450 0.7982 0.7218 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 17 18 18 19 20 21 -0.008065943 -781.621012950673 -5.97880 6.18574 0.20694 -5.67754 5.37570 -0.30184 -3.65660 3.93563 0.27903 0.46020 1.16974 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.596,.4256,.2063;-.5415,.433,1.0002;.6632,1.5759,-.5738;1.7389,.2873,.983;.5443,-.7489,-.7487;.5771,-1.664,-.3027;-.2341,-.7154,-1.4333;-.6888,2.8106,-1.0081;-2.7717,.6813,-.0404;3.2478,-2.3389,2.2148;-1.3957,-.6334,-2.3181;-2.0795,-.0665,-1.8588;.6571,-2.9939,.465;-.1783,-3.2382,.8697;-1.1965,-.2026,-3.1532;1.2857,-2.8303,1.2074;-2.9893,.9288,-.9435;-2.598,1.8219,-1.0503;-1.5464,3.2323,-1.1575;-1.6504,3.8615,-.4394;2.3197,-2.1657,2.3915;2.192,-1.2278,2.1967; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 671.0372427490 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 2.081e-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 0.009 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.596,.4256,.2063;-.5415,.433,1.0002;.6632,1.5759,-.5738;1.7389,.2873,.983;.5443,-.7489,-.7487;.5771,-1.664,-.3027;-.2341,-.7154,-1.4333;-.6888,2.8106,-1.0081;-2.7717,.6813,-.0404;3.2478,-2.3389,2.2148;-1.3957,-.6334,-2.3181;-2.0795,-.0665,-1.8588;.6571,-2.9939,.465;-.1783,-3.2382,.8697;-1.1965,-.2026,-3.1532;1.2857,-2.8303,1.2074;-2.9893,.9288,-.9435;-2.598,1.8219,-1.0503;-1.5464,3.2323,-1.1575;-1.6504,3.8615,-.4394;2.3197,-2.1657,2.3915;2.192,-1.2278,2.1967; -781.68948469 671.03724275 -1452.72672744 -2420.89432348 968.16759603 -1558.69940258 777.00991788 2.00602253 45.999949322702 45.999949322702 91.999898645404 -49.230720049413 -4.185198262506 -53.415918311919 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8118 -681.7539 -681.5830 -531.3584 -531.0188 -530.9443 -530.8448 -530.6500 -530.3845 -192.3741 -35.7629 -34.5302 -34.3761 -31.7344 -31.1751 -30.8996 -30.7141 -30.5754 -30.1540 -17.8590 -17.7647 -16.9929 -16.7633 -16.7255 -16.6101 -16.2025 -15.9871 -15.3317 -15.1599 -13.8163 -13.3798 -13.0759 -12.9615 -12.7780 -12.6163 -12.4424 -12.3336 -12.0453 -11.8752 -11.5676 -11.3566 -10.8109 -10.7253 -10.6120 -10.3808 -10.1373 2.6682 2.9827 3.7315 3.9532 4.6066 5.5334 6.1266 6.7397 7.5735 7.9736 7.9866 8.3932 8.9081 9.0679 10.0223 10.3732 11.1351 13.1756 13.9997 14.8841 21.7116 22.1048 22.5601 23.1400 23.2301 23.7442 24.0442 24.6919 25.1844 25.3783 25.8869 26.0357 26.4758 26.7115 27.2316 27.6610 28.0533 28.4754 29.4353 29.9662 30.1260 30.9580 31.0344 31.3924 31.6119 31.8836 31.9544 32.1692 32.6437 32.9431 33.3161 33.6270 33.8110 34.3166 34.6196 34.7312 34.9226 36.2999 36.5310 36.8811 37.2004 37.3943 38.6473 39.7166 40.4960 41.2719 42.2709 45.0939 45.7095 46.2540 47.1352 47.3880 47.4724 47.7072 47.8069 47.8546 47.9352 48.0489 48.1666 48.3000 48.4046 48.4935 48.6525 48.7503 48.9049 49.0518 49.4405 49.5018 50.2067 51.8088 52.2017 52.6496 53.0324 53.5313 53.6503 54.9664 56.7798 59.7419 65.6266 66.4474 67.2103 67.2935 68.1741 68.3379 68.8718 69.3472 69.6980 72.7705 73.5210 74.0433 74.5369 75.0189 76.2876 79.8827 82.2466 88.3909 89.0273 89.0926 270.3316 687.6918 688.5283 691.7947 693.6414 695.2380 698.0662 890.5564 891.3164 899.4585 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729313 -0.385935 -0.383885 -0.381284 -0.805778 0.513558 0.516877 0.462611 0.435318 0.434417 -0.874249 0.473626 -0.863535 0.436297 0.437520 0.466366 -0.866137 0.457535 -0.851831 0.428485 -0.843372 0.464082 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2707 9.3859 9.3839 9.3813 8.8058 0.4864 0.4831 0.5374 0.5647 0.5656 8.8742 0.5264 8.8635 0.5637 0.5625 0.5336 8.8661 0.5425 8.8518 0.5715 8.8434 0.5359 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.7293 -0.3859 -0.3839 -0.3813 -0.8058 0.5136 0.5169 0.4626 0.4353 0.4344 -0.8742 0.4736 -0.8635 0.4363 0.4375 0.4664 -0.8661 0.4575 -0.8518 0.4285 -0.8434 0.4641 3.6207 1.0225 1.0297 1.0321 1.8277 0.7595 0.7541 0.7971 0.8014 0.7926 1.6848 0.8023 1.6940 0.7912 0.7908 0.8060 1.6889 0.8141 1.6844 0.7976 1.7004 0.7915 3.6207 1.0225 1.0297 1.0321 1.8277 0.7595 0.7541 0.7971 0.8014 0.7926 1.6848 0.8023 1.6940 0.7912 0.7908 0.8060 1.6889 0.8141 1.6844 0.7976 1.7004 0.7915 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9632 0.9090 0.9270 0.7271 0.5395 0.5072 0.2129 0.2407 0.7100 0.7788 0.7934 0.6081 0.7881 0.1924 0.7900 0.6452 0.1601 0.6696 0.1445 0.7985 0.7197 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 17 18 18 19 20 21 -0.008057752 -781.621047961780 -6.01176 6.22934 0.21759 -5.71132 5.38286 -0.32846 -3.64125 3.93099 0.28974 0.48906 1.24309 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5976,.426,.2053;-.5389,.4347,1.0004;.6652,1.575,-.5766;1.7413,.2878,.981;.5444,-.7499,-.7484;.5751,-1.6646,-.3015;-.2322,-.7157,-1.4339;-.6897,2.8112,-1.0065;-2.7735,.6786,-.0425;3.2468,-2.3394,2.2166;-1.3948,-.6333,-2.3212;-2.079,-.0676,-1.8618;.6541,-2.9935,.4674;-.1808,-3.236,.8741;-1.1958,-.2015,-3.1555;1.2844,-2.83,1.2084;-2.9902,.9281,-.9453;-2.5986,1.8215,-1.0491;-1.5471,3.2333,-1.154;-1.6502,3.8579,-.433;2.3194,-2.1637,2.3906;2.1941,-1.2262,2.1924; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 670.9673468644 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 2.082e-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 0.008 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5976,.426,.2053;-.5389,.4347,1.0004;.6652,1.575,-.5766;1.7413,.2878,.981;.5444,-.7499,-.7484;.5751,-1.6646,-.3015;-.2322,-.7157,-1.4339;-.6897,2.8112,-1.0065;-2.7735,.6786,-.0425;3.2468,-2.3394,2.2166;-1.3948,-.6333,-2.3212;-2.079,-.0676,-1.8618;.6541,-2.9935,.4674;-.1808,-3.236,.8741;-1.1958,-.2015,-3.1555;1.2844,-2.83,1.2084;-2.9902,.9281,-.9453;-2.5986,1.8215,-1.0491;-1.5471,3.2333,-1.154;-1.6502,3.8579,-.433;2.3194,-2.1637,2.3906;2.1941,-1.2262,2.1924; -781.68945849 670.96734686 -1452.65680536 -2420.74804894 968.09124358 -1558.70343183 777.01397334 2.00601725 45.999951014951 45.999951014951 91.999902029901 -49.231198846175 -4.185175571459 -53.416374417633 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8166 -681.7573 -681.5848 -531.3753 -531.0145 -530.9451 -530.8386 -530.6428 -530.3880 -192.3773 -35.7663 -34.5334 -34.3799 -31.7405 -31.1769 -30.9006 -30.7180 -30.5794 -30.1556 -17.8633 -17.7711 -16.9966 -16.7621 -16.7266 -16.6104 -16.2007 -15.9896 -15.3353 -15.1631 -13.8155 -13.3814 -13.0787 -12.9636 -12.7801 -12.6167 -12.4443 -12.3379 -12.0477 -11.8787 -11.5706 -11.3604 -10.8133 -10.7256 -10.6131 -10.3813 -10.1372 2.6687 2.9847 3.7356 3.9549 4.6052 5.5364 6.1281 6.7363 7.5703 7.9707 7.9827 8.3918 8.9060 9.0646 10.0150 10.3706 11.1256 13.1779 13.9973 14.8839 21.7143 22.1071 22.5617 23.1410 23.2281 23.7461 24.0444 24.6942 25.1862 25.3800 25.9008 26.0382 26.4762 26.7176 27.2403 27.6644 28.0528 28.4756 29.4366 29.9698 30.1234 30.9561 31.0318 31.3887 31.6167 31.8823 31.9577 32.1685 32.6446 32.9401 33.3127 33.6224 33.8099 34.3172 34.6175 34.7260 34.9197 36.2939 36.5253 36.8767 37.1935 37.3928 38.6292 39.7117 40.4948 41.2714 42.2683 45.0941 45.7005 46.2521 47.1329 47.3871 47.4707 47.7040 47.8058 47.8545 47.9334 48.0421 48.1651 48.2991 48.4052 48.4905 48.6519 48.7470 48.8997 49.0477 49.4451 49.4981 50.2070 51.8136 52.1998 52.6509 53.0323 53.5255 53.6542 54.9639 56.7694 59.7232 65.6597 66.4485 67.2091 67.2938 68.1695 68.3390 68.8758 69.3489 69.6953 72.7923 73.5265 74.0401 74.5207 75.0067 76.2751 79.8569 82.2269 88.3962 89.0271 89.0884 270.3249 687.6952 688.5290 691.7940 693.6372 695.2255 698.0453 890.5552 891.3124 899.4589 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729570 -0.385683 -0.383842 -0.381250 -0.806160 0.513626 0.516869 0.462441 0.435154 0.434397 -0.874145 0.473474 -0.863434 0.436316 0.437460 0.466370 -0.866114 0.457439 -0.851472 0.428421 -0.843562 0.464124 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2704 9.3857 9.3838 9.3813 8.8062 0.4864 0.4831 0.5376 0.5648 0.5656 8.8741 0.5265 8.8634 0.5637 0.5625 0.5336 8.8661 0.5426 8.8515 0.5716 8.8436 0.5359 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.7296 -0.3857 -0.3838 -0.3813 -0.8062 0.5136 0.5169 0.4624 0.4352 0.4344 -0.8741 0.4735 -0.8634 0.4363 0.4375 0.4664 -0.8661 0.4574 -0.8515 0.4284 -0.8436 0.4641 3.6204 1.0229 1.0297 1.0322 1.8273 0.7595 0.7543 0.7972 0.8014 0.7926 1.6849 0.8024 1.6942 0.7912 0.7908 0.8060 1.6887 0.8141 1.6848 0.7976 1.7002 0.7916 3.6204 1.0229 1.0297 1.0322 1.8273 0.7595 0.7543 0.7972 0.8014 0.7926 1.6849 0.8024 1.6942 0.7912 0.7908 0.8060 1.6887 0.8141 1.6848 0.7976 1.7002 0.7916 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9637 0.9093 0.9267 0.7262 0.5392 0.5080 0.2132 0.2401 0.7104 0.7791 0.7934 0.6088 0.7881 0.1918 0.7900 0.6452 0.1601 0.6697 0.1445 0.7986 0.7194 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 17 18 18 19 20 21 -0.008055711 -781.621058507198 -6.02765 6.24615 0.21850 -5.71886 5.38502 -0.33384 -3.62765 3.92335 0.29570 0.49662 1.26230 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6037,.4273,.2006;-.5298,.4407,.9988;.6723,1.5716,-.5881;1.7494,.2904,.9733;.5453,-.7543,-.7479;.5697,-1.6679,-.2972;-.2262,-.7183,-1.4359;-.6925,2.8136,-1.0027;-2.7784,.6721,-.0496;3.2447,-2.341,2.2199;-1.3915,-.6332,-2.3308;-2.0764,-.0694,-1.8727;.6429,-2.9914,.4763;-.1912,-3.2262,.8894;-1.1911,-.1996,-3.1629;1.2777,-2.8275,1.2135;-2.9934,.9246,-.9519;-2.6017,1.8191,-1.05;-1.5521,3.235,-1.1375;-1.6496,3.8458,-.406;2.3189,-2.1576,2.3875;2.201,-1.221,2.1808; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 670.7729451772 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 2.086e-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 0.009 sec Total time needed 0.020 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6037,.4273,.2006;-.5298,.4407,.9988;.6723,1.5716,-.5881;1.7494,.2904,.9733;.5453,-.7543,-.7479;.5697,-1.6679,-.2972;-.2262,-.7183,-1.4359;-.6925,2.8136,-1.0027;-2.7784,.6721,-.0496;3.2447,-2.341,2.2199;-1.3915,-.6332,-2.3308;-2.0764,-.0694,-1.8727;.6429,-2.9914,.4763;-.1912,-3.2262,.8894;-1.1911,-.1996,-3.1629;1.2777,-2.8275,1.2135;-2.9934,.9246,-.9519;-2.6017,1.8191,-1.05;-1.5521,3.235,-1.1375;-1.6496,3.8458,-.406;2.3189,-2.1576,2.3875;2.201,-1.221,2.1808; -781.68934986 670.77294518 -1452.46229504 -2420.34798836 967.88569333 -1558.70850155 777.01915169 2.00601040 45.999957944113 45.999957944113 91.999915888226 -49.231868672675 -4.185077331163 -53.416946003838 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8173 -681.7645 -681.5925 -531.3810 -531.0112 -530.9558 -530.8238 -530.6427 -530.3840 -192.3842 -35.7714 -34.5364 -34.3895 -31.7441 -31.1838 -30.9004 -30.7284 -30.5874 -30.1530 -17.8648 -17.7767 -17.0078 -16.7553 -16.7301 -16.6083 -16.1884 -15.9919 -15.3423 -15.1677 -13.8141 -13.3865 -13.0819 -12.9708 -12.7835 -12.6192 -12.4464 -12.3450 -12.0497 -11.8846 -11.5761 -11.3635 -10.8184 -10.7242 -10.6163 -10.3835 -10.1319 2.6684 2.9870 3.7418 3.9560 4.6036 5.5409 6.1257 6.7296 7.5598 7.9631 7.9765 8.3875 8.8989 9.0567 10.0031 10.3669 11.1041 13.1851 13.9917 14.8857 21.7178 22.1136 22.5675 23.1385 23.2235 23.7462 24.0446 24.6987 25.1900 25.3868 25.9289 26.0428 26.4764 26.7372 27.2617 27.6744 28.0617 28.4859 29.4384 29.9772 30.1201 30.9532 31.0294 31.3812 31.6242 31.8744 31.9638 32.1637 32.6466 32.9319 33.3075 33.6117 33.8037 34.3197 34.6119 34.7123 34.9070 36.2837 36.5104 36.8635 37.1729 37.3898 38.5787 39.7000 40.4923 41.2709 42.2585 45.1001 45.6766 46.2508 47.1253 47.3827 47.4655 47.6927 47.8014 47.8542 47.9325 48.0280 48.1627 48.2946 48.4108 48.4828 48.6524 48.7469 48.8897 49.0417 49.4493 49.4949 50.2087 51.8268 52.1951 52.6545 53.0356 53.5129 53.6553 54.9568 56.7473 59.6737 65.7305 66.4311 67.1799 67.2988 68.1584 68.3253 68.8966 69.3552 69.6886 72.8357 73.5021 74.0318 74.4852 74.9782 76.2569 79.7992 82.1782 88.4139 89.0289 89.0767 270.3044 687.6965 688.5174 691.7738 693.6250 695.1945 698.0166 890.5523 891.3082 899.4638 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729958 -0.385065 -0.383961 -0.381037 -0.806528 0.513640 0.516658 0.462128 0.434580 0.434461 -0.874016 0.472999 -0.863270 0.436462 0.437180 0.466536 -0.865791 0.457349 -0.850961 0.428536 -0.844125 0.464269 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2700 9.3851 9.3840 9.3810 8.8065 0.4864 0.4833 0.5379 0.5654 0.5655 8.8740 0.5270 8.8633 0.5635 0.5628 0.5335 8.8658 0.5427 8.8510 0.5715 8.8441 0.5357 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.7300 -0.3851 -0.3840 -0.3810 -0.8065 0.5136 0.5167 0.4621 0.4346 0.4345 -0.8740 0.4730 -0.8633 0.4365 0.4372 0.4665 -0.8658 0.4573 -0.8510 0.4285 -0.8441 0.4643 3.6200 1.0236 1.0295 1.0326 1.8268 0.7594 0.7550 0.7973 0.8016 0.7926 1.6849 0.8029 1.6947 0.7911 0.7910 0.8058 1.6885 0.8140 1.6854 0.7974 1.6995 0.7916 3.6200 1.0236 1.0295 1.0326 1.8268 0.7594 0.7550 0.7973 0.8016 0.7926 1.6849 0.8029 1.6947 0.7911 0.7910 0.8058 1.6885 0.8140 1.6854 0.7974 1.6995 0.7916 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9652 0.9098 0.9265 0.7241 0.5384 0.5105 0.2138 0.2383 0.7115 0.7800 0.7934 0.6107 0.7884 0.1905 0.7899 0.6451 0.1601 0.6703 0.1439 0.7985 0.7187 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 17 18 18 19 20 21 -0.008049724 -781.621070498187 -6.08019 6.30642 0.22623 -5.73841 5.39186 -0.34656 -3.57251 3.88526 0.31275 0.51874 1.31854 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6051,.4273,.1985;-.5281,.4421,.997;.6736,1.5705,-.5919;1.751,.2915,.971;.546,-.7556,-.7484;.5687,-1.6688,-.2962;-.225,-.7193,-1.4365;-.6931,2.8139,-1.0013;-2.7798,.6709,-.052;3.2445,-2.3419,2.2189;-1.3902,-.6334,-2.3324;-2.0759,-.071,-1.8738;.6402,-2.9906,.4788;-.194,-3.2227,.8932;-1.1895,-.1984,-3.1639;1.2761,-2.8266,1.2151;-2.9932,.9242,-.9545;-2.6026,1.8194,-1.05;-1.553,3.2354,-1.1335;-1.6506,3.8426,-.3984;2.3189,-2.1566,2.3872;2.2025,-1.22,2.1799; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 670.7669551251 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 2.087e-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 0.024 sec Total time needed 0.035 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6051,.4273,.1985;-.5281,.4421,.997;.6736,1.5705,-.5919;1.751,.2915,.971;.546,-.7556,-.7484;.5687,-1.6688,-.2962;-.225,-.7193,-1.4365;-.6931,2.8139,-1.0013;-2.7798,.6709,-.052;3.2445,-2.3419,2.2189;-1.3902,-.6334,-2.3324;-2.0759,-.071,-1.8738;.6402,-2.9906,.4788;-.194,-3.2227,.8932;-1.1895,-.1984,-3.1639;1.2761,-2.8266,1.2151;-2.9932,.9242,-.9545;-2.6026,1.8194,-1.05;-1.553,3.2354,-1.1335;-1.6506,3.8426,-.3984;2.3189,-2.1566,2.3872;2.2025,-1.22,2.1799; -781.68933785 670.76695513 -1452.45629297 -2420.33866931 967.88237633 -1558.70710968 777.01777183 2.00601217 45.999958967112 45.999958967112 91.999917934224 -49.231655477921 -4.185052331985 -53.416707809906 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8144 -681.7635 -681.5912 -531.3806 -531.0146 -530.9582 -530.8217 -530.6452 -530.3837 -192.3822 -35.7698 -34.5342 -34.3881 -31.7438 -31.1847 -30.8986 -30.7276 -30.5864 -30.1521 -17.8630 -17.7757 -17.0083 -16.7537 -16.7312 -16.6045 -16.1865 -15.9912 -15.3411 -15.1660 -13.8141 -13.3875 -13.0811 -12.9707 -12.7828 -12.6182 -12.4459 -12.3446 -12.0484 -11.8839 -11.5745 -11.3634 -10.8198 -10.7238 -10.6166 -10.3835 -10.1302 2.6666 2.9848 3.7396 3.9539 4.6013 5.5387 6.1241 6.7296 7.5594 7.9612 7.9747 8.3880 8.8976 9.0580 10.0034 10.3671 11.1063 13.1857 13.9927 14.8886 21.7168 22.1115 22.5673 23.1333 23.2210 23.7453 24.0425 24.6971 25.1901 25.3881 25.9278 26.0407 26.4738 26.7371 27.2658 27.6745 28.0650 28.4874 29.4384 29.9769 30.1202 30.9507 31.0280 31.3817 31.6243 31.8725 31.9651 32.1618 32.6466 32.9306 33.3040 33.6120 33.8020 34.3225 34.6128 34.7113 34.9058 36.2840 36.5085 36.8646 37.1702 37.3913 38.5659 39.6978 40.4917 41.2728 42.2559 45.1006 45.6812 46.2526 47.1248 47.3817 47.4670 47.6902 47.8010 47.8541 47.9353 48.0275 48.1626 48.2945 48.4115 48.4822 48.6525 48.7478 48.8912 49.0421 49.4487 49.4936 50.2061 51.8273 52.1928 52.6524 53.0331 53.5153 53.6570 54.9573 56.7488 59.6780 65.7217 66.4252 67.1711 67.3037 68.1544 68.3217 68.8842 69.3551 69.6875 72.8265 73.4865 74.0316 74.4878 74.9796 76.2616 79.7960 82.1809 88.4132 89.0335 89.0795 270.3044 687.6927 688.5133 691.7703 693.6236 695.1901 698.0178 890.5539 891.3115 899.4654 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729801 -0.385132 -0.384041 -0.380981 -0.806513 0.513645 0.516675 0.462172 0.434440 0.434487 -0.874072 0.473036 -0.863214 0.436488 0.437179 0.466571 -0.865747 0.457377 -0.850852 0.428490 -0.844093 0.464287 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2702 9.3851 9.3840 9.3810 8.8065 0.4864 0.4833 0.5378 0.5656 0.5655 8.8741 0.5270 8.8632 0.5635 0.5628 0.5334 8.8657 0.5426 8.8509 0.5715 8.8441 0.5357 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.7298 -0.3851 -0.3840 -0.3810 -0.8065 0.5136 0.5167 0.4622 0.4344 0.4345 -0.8741 0.4730 -0.8632 0.4365 0.4372 0.4666 -0.8657 0.4574 -0.8509 0.4285 -0.8441 0.4643 3.6203 1.0235 1.0294 1.0327 1.8269 0.7593 0.7551 0.7972 0.8016 0.7925 1.6848 0.8029 1.6948 0.7910 0.7910 0.8058 1.6884 0.8140 1.6855 0.7975 1.6996 0.7916 3.6203 1.0235 1.0294 1.0327 1.8269 0.7593 0.7551 0.7972 0.8016 0.7925 1.6848 0.8029 1.6948 0.7910 0.7910 0.8058 1.6884 0.8140 1.6855 0.7975 1.6996 0.7916 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9652 0.9098 0.9266 0.7242 0.5382 0.5107 0.2140 0.2381 0.7115 0.7802 0.7934 0.6108 0.7884 0.1903 0.7898 0.6450 0.1602 0.6703 0.1439 0.7985 0.7188 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 17 18 18 19 20 21 -0.008049379 -781.621073881005 -6.09344 6.31780 0.22436 -5.74261 5.39220 -0.35041 -3.54958 3.86920 0.31961 0.52467 1.33361 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6105,.4266,.1885;-.5225,.4464,.9877;.6775,1.5661,-.6078;1.7565,.2959,.9612;.5498,-.7609,-.7514;.5666,-1.6721,-.2931;-.2216,-.7239,-1.4393;-.6964,2.8141,-.9919;-2.7837,.6667,-.0604;3.2442,-2.3446,2.2098;-1.3858,-.6345,-2.336;-2.0717,-.0696,-1.8792;.6296,-2.9863,.4894;-.2059,-3.2076,.9075;-1.1803,-.1988,-3.1667;1.2682,-2.8218,1.2233;-2.9933,.9218,-.9634;-2.6046,1.8183,-1.0528;-1.5575,3.2353,-1.1154;-1.655,3.8335,-.371;2.3202,-2.1544,2.3871;2.2068,-1.2172,2.1808; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 670.8504351129 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 2.088e-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 0.009 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6105,.4266,.1885;-.5225,.4464,.9877;.6775,1.5661,-.6078;1.7565,.2959,.9612;.5498,-.7609,-.7514;.5666,-1.6721,-.2931;-.2216,-.7239,-1.4393;-.6964,2.8141,-.9919;-2.7837,.6667,-.0604;3.2442,-2.3446,2.2098;-1.3858,-.6345,-2.336;-2.0717,-.0696,-1.8792;.6296,-2.9863,.4894;-.2059,-3.2076,.9075;-1.1803,-.1988,-3.1667;1.2682,-2.8218,1.2233;-2.9933,.9218,-.9634;-2.6046,1.8183,-1.0528;-1.5575,3.2353,-1.1154;-1.655,3.8335,-.371;2.3202,-2.1544,2.3871;2.2068,-1.2172,2.1808; -781.68930036 670.85043511 -1452.53973547 -2420.51627007 967.97653459 -1558.70161346 777.01231310 2.00601919 45.999965139221 45.999965139221 91.999930278441 -49.230884500987 -4.185022477431 -53.415906978418 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-12.0424 -11.8803 -11.5665 -11.3615 -10.8249 -10.7229 -10.6170 -10.3808 -10.1308 2.6594 2.9776 3.7311 3.9449 4.5974 5.5253 6.1172 6.7329 7.5601 7.9587 7.9698 8.3926 8.8965 9.0678 10.0133 10.3666 11.1261 13.1833 14.0000 14.8992 21.7074 22.1052 22.5626 23.1161 23.2167 23.7450 24.0366 24.6851 25.1872 25.3913 25.9192 26.0372 26.4663 26.7378 27.2709 27.6748 28.0746 28.5007 29.4359 29.9689 30.1223 30.9489 31.0281 31.3922 31.6196 31.8735 31.9602 32.1586 32.6412 32.9277 33.2952 33.6187 33.7929 34.3382 34.6137 34.7105 34.9022 36.2938 36.5021 36.8649 37.1633 37.3970 38.5363 39.6965 40.4868 41.2724 42.2501 45.1039 45.7014 46.2558 47.1248 47.3754 47.4695 47.6804 47.7998 47.8513 47.9415 48.0302 48.1594 48.2917 48.4096 48.4798 48.6488 48.7580 48.9010 49.0486 49.4406 49.4871 50.2076 51.8263 52.1815 52.6446 53.0267 53.5332 53.6542 54.9633 56.7663 59.7168 65.6484 66.4125 67.1545 67.3253 68.1494 68.3240 68.8810 69.3552 69.6938 72.7752 73.4503 74.0320 74.5059 74.9970 76.2923 79.8047 82.2145 88.4062 89.0511 89.0917 270.3091 687.6745 688.5037 691.7740 693.6269 695.2056 698.0397 890.5574 891.3307 899.4733 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.728872 -0.385773 -0.384503 -0.380781 -0.806279 0.513714 0.516754 0.462401 0.434150 0.434630 -0.874091 0.473109 -0.863087 0.436624 0.437040 0.466705 -0.865521 0.457694 -0.850801 0.428456 -0.843549 0.464239 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2711 9.3858 9.3845 9.3808 8.8063 0.4863 0.4832 0.5376 0.5658 0.5654 8.8741 0.5269 8.8631 0.5634 0.5630 0.5333 8.8655 0.5423 8.8508 0.5715 8.8435 0.5358 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.7289 -0.3858 -0.3845 -0.3808 -0.8063 0.5137 0.5168 0.4624 0.4342 0.4346 -0.8741 0.4731 -0.8631 0.4366 0.4370 0.4667 -0.8655 0.4577 -0.8508 0.4285 -0.8435 0.4642 3.6219 1.0225 1.0287 1.0329 1.8273 0.7590 0.7549 0.7970 0.8016 0.7924 1.6848 0.8027 1.6951 0.7909 0.7911 0.8056 1.6887 0.8137 1.6856 0.7976 1.7004 0.7914 3.6219 1.0225 1.0287 1.0329 1.8273 0.7590 0.7549 0.7970 0.8016 0.7924 1.6848 0.8027 1.6951 0.7909 0.7911 0.8056 1.6887 0.8137 1.6856 0.7976 1.7004 0.7914 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9646 0.9094 0.9278 0.7253 0.5374 0.5107 0.2146 0.2380 0.7114 0.7807 0.7932 0.6104 0.7885 0.1905 0.7897 0.6446 0.1604 0.6700 0.1440 0.7985 0.7195 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 17 18 18 19 20 21 -0.008051122 -781.621076252628 -6.13568 6.35614 0.22046 -5.74881 5.39068 -0.35813 -3.45596 3.79294 0.33698 0.53890 1.36978 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6141,.4263,.1822;-.5182,.4483,.9826;.6796,1.5627,-.6187;1.761,.2987,.9541;.5522,-.7643,-.7534;.565,-1.674,-.2912;-.2188,-.7269,-1.4419;-.6976,2.815,-.9846;-2.7888,.6602,-.0667;3.2435,-2.3454,2.2028;-1.3818,-.6347,-2.34;-2.0684,-.0704,-1.8838;.6205,-2.9832,.498;-.2158,-3.1959,.919;-1.174,-.1976,-3.1693;1.2619,-2.8184,1.2296;-2.9931,.9196,-.9697;-2.604,1.8167,-1.0524;-1.5599,3.2357,-1.1023;-1.6574,3.8267,-.3526;2.3215,-2.1518,2.3862;2.2101,-1.2145,2.179; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 670.9074516936 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 2.090e-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 0.019 sec Total time needed 0.028 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6141,.4263,.1822;-.5182,.4483,.9826;.6796,1.5627,-.6187;1.761,.2987,.9541;.5522,-.7643,-.7534;.565,-1.674,-.2912;-.2188,-.7269,-1.4419;-.6976,2.815,-.9846;-2.7888,.6602,-.0667;3.2435,-2.3454,2.2028;-1.3818,-.6347,-2.34;-2.0684,-.0704,-1.8838;.6205,-2.9832,.498;-.2158,-3.1959,.919;-1.174,-.1976,-3.1693;1.2619,-2.8184,1.2296;-2.9931,.9196,-.9697;-2.604,1.8167,-1.0524;-1.5599,3.2357,-1.1023;-1.6574,3.8267,-.3526;2.3215,-2.1518,2.3862;2.2101,-1.2145,2.179; -781.68926112 670.90745169 -1452.59671281 -2420.63202385 968.03531104 -1558.70081452 777.01155340 2.00602013 45.999971398508 45.999971398508 91.999942797015 -49.230798927330 -4.185013597795 -53.415812525124 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8016 -681.7535 -681.5800 -531.3715 -531.0342 -530.9706 -530.8141 -530.6448 -530.3893 -192.3676 -35.7575 -34.5218 -34.3747 -31.7387 -31.1936 -30.8956 -30.7271 -30.5815 -30.1511 -17.8500 -17.7644 -17.0105 -16.7522 -16.7337 -16.5969 -16.1790 -15.9876 -15.3317 -15.1535 -13.8185 -13.3925 -13.0743 -12.9702 -12.7801 -12.6183 -12.4412 -12.3363 -12.0401 -11.8791 -11.5644 -11.3604 -10.8267 -10.7224 -10.6165 -10.3802 -10.1316 2.6572 2.9771 3.7312 3.9431 4.5932 5.5203 6.1158 6.7340 7.5610 7.9529 7.9669 8.3939 8.8969 9.0712 10.0146 10.3646 11.1331 13.1844 14.0004 14.9018 21.7033 22.1030 22.5614 23.1095 23.2188 23.7492 24.0352 24.6764 25.1874 25.3924 25.9206 26.0374 26.4639 26.7396 27.2787 27.6776 28.0743 28.5077 29.4358 29.9682 30.1230 30.9497 31.0287 31.3944 31.6199 31.8764 31.9607 32.1590 32.6410 32.9265 33.2884 33.6201 33.7875 34.3519 34.6100 34.7100 34.9017 36.2982 36.4929 36.8633 37.1526 37.3973 38.4995 39.6932 40.4839 41.2713 42.2450 45.1108 45.6978 46.2477 47.1248 47.3711 47.4701 47.6757 47.7983 47.8514 47.9434 48.0307 48.1587 48.2889 48.4112 48.4818 48.6456 48.7596 48.9031 49.0462 49.4336 49.4840 50.2087 51.8265 52.1764 52.6421 53.0274 53.5465 53.6552 54.9663 56.7734 59.7246 65.6256 66.4131 67.1555 67.3407 68.1455 68.3331 68.8819 69.3624 69.7000 72.7646 73.4389 74.0290 74.5043 75.0042 76.3024 79.8026 82.2236 88.4062 89.0543 89.0942 270.3080 687.6662 688.4966 691.7780 693.6270 695.2086 698.0461 890.5576 891.3374 899.4785 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.728538 -0.386147 -0.384577 -0.380831 -0.806241 0.513702 0.516824 0.462482 0.433912 0.434707 -0.874083 0.473143 -0.863043 0.436671 0.437054 0.466758 -0.865436 0.457880 -0.850695 0.428499 -0.843321 0.464205 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2715 9.3861 9.3846 9.3808 8.8062 0.4863 0.4832 0.5375 0.5661 0.5653 8.8741 0.5269 8.8630 0.5633 0.5629 0.5332 8.8654 0.5421 8.8507 0.5715 8.8433 0.5358 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.7285 -0.3861 -0.3846 -0.3808 -0.8062 0.5137 0.5168 0.4625 0.4339 0.4347 -0.8741 0.4731 -0.8630 0.4367 0.4371 0.4668 -0.8654 0.4579 -0.8507 0.4285 -0.8433 0.4642 3.6226 1.0220 1.0286 1.0328 1.8274 0.7589 0.7547 0.7969 0.8016 0.7924 1.6848 0.8026 1.6952 0.7909 0.7911 0.8056 1.6887 0.8136 1.6858 0.7975 1.7007 0.7914 3.6226 1.0220 1.0286 1.0328 1.8274 0.7589 0.7547 0.7969 0.8016 0.7924 1.6848 0.8026 1.6952 0.7909 0.7911 0.8056 1.6887 0.8136 1.6858 0.7975 1.7007 0.7914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9644 0.9094 0.9282 0.7255 0.5372 0.5108 0.2147 0.2378 0.7114 0.7812 0.7932 0.6104 0.7885 0.1904 0.7896 0.6445 0.1605 0.6697 0.1441 0.7985 0.7198 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 17 18 18 19 20 21 -0.008052042 -781.621076435837 -6.16674 6.38235 0.21561 -5.75212 5.38994 -0.36218 -3.39412 3.74198 0.34786 0.54651 1.38911 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6145,.4258,.1808;-.5174,.4473,.982;.6794,1.5619,-.62;1.7619,.2988,.9525;.5526,-.7648,-.7546;.5635,-1.6735,-.2914;-.2183,-.7267,-1.4438;-.6968,2.8146,-.9795;-2.7909,.657,-.0676;3.2434,-2.3438,2.1985;-1.3801,-.6346,-2.3409;-2.0665,-.0696,-1.8853;.6172,-2.982,.5012;-.2194,-3.1928,.922;-1.1719,-.1981,-3.1701;1.2589,-2.817,1.2324;-2.9925,.9185,-.9705;-2.6019,1.8152,-1.0517;-1.5589,3.2349,-1.0993;-1.6583,3.8251,-.3505;2.3224,-2.1503,2.3847;2.2106,-1.213,2.178; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 671.0339663805 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 2.090e-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 0.019 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6145,.4258,.1808;-.5174,.4473,.982;.6794,1.5619,-.62;1.7619,.2988,.9525;.5526,-.7648,-.7546;.5635,-1.6735,-.2914;-.2183,-.7267,-1.4438;-.6968,2.8146,-.9795;-2.7909,.657,-.0676;3.2434,-2.3438,2.1985;-1.3801,-.6346,-2.3409;-2.0665,-.0696,-1.8853;.6172,-2.982,.5012;-.2194,-3.1928,.922;-1.1719,-.1981,-3.1701;1.2589,-2.817,1.2324;-2.9925,.9185,-.9705;-2.6019,1.8152,-1.0517;-1.5589,3.2349,-1.0993;-1.6583,3.8251,-.3505;2.3224,-2.1503,2.3847;2.2106,-1.213,2.178; -781.68927730 671.03396638 -1452.72324368 -2420.88260519 968.15936151 -1558.70661698 777.01733968 2.00601266 45.999973844402 45.999973844402 91.999947688804 -49.231558169770 -4.185102561153 -53.416660730922 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8061 -681.7509 -681.5780 -531.3687 -531.0313 -530.9662 -530.8213 -530.6452 -530.3891 -192.3678 -35.7585 -34.5237 -34.3736 -31.7391 -31.1940 -30.9004 -30.7306 -30.5850 -30.1548 -17.8500 -17.7647 -17.0101 -16.7546 -16.7385 -16.6045 -16.1834 -15.9896 -15.3317 -15.1543 -13.8202 -13.3918 -13.0754 -12.9704 -12.7810 -12.6193 -12.4406 -12.3359 -12.0403 -11.8800 -11.5647 -11.3601 -10.8250 -10.7233 -10.6168 -10.3825 -10.1350 2.6608 2.9815 3.7349 3.9475 4.5932 5.5244 6.1213 6.7369 7.5634 7.9518 7.9708 8.3991 8.8984 9.0746 10.0140 10.3644 11.1352 13.1867 13.9984 14.9022 21.7047 22.1040 22.5618 23.1114 23.2224 23.7570 24.0383 24.6722 25.1864 25.3918 25.9248 26.0406 26.4678 26.7401 27.2773 27.6781 28.0666 28.5090 29.4360 29.9706 30.1225 30.9568 31.0306 31.3975 31.6196 31.8806 31.9587 32.1632 32.6444 32.9286 33.2848 33.6217 33.7907 34.3564 34.6099 34.7113 34.9071 36.3016 36.4912 36.8635 37.1531 37.3994 38.4885 39.6945 40.4839 41.2678 42.2444 45.1094 45.6961 46.2471 47.1259 47.3691 47.4698 47.6780 47.7976 47.8508 47.9365 48.0292 48.1596 48.2854 48.4102 48.4862 48.6441 48.7601 48.9044 49.0461 49.4331 49.4850 50.2134 51.8254 52.1764 52.6425 53.0313 53.5548 53.6561 54.9701 56.7756 59.7289 65.6334 66.4285 67.1757 67.3480 68.1641 68.3523 68.8966 69.3652 69.7061 72.7789 73.4670 74.0366 74.5103 75.0047 76.3008 79.8105 82.2306 88.4054 89.0562 89.0957 270.3087 687.6705 688.5027 691.7874 693.6298 695.2137 698.0509 890.5595 891.3396 899.4804 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.728275 -0.386275 -0.384348 -0.380929 -0.806105 0.513681 0.516902 0.462612 0.433918 0.434735 -0.874085 0.473204 -0.863215 0.436609 0.437199 0.466825 -0.865406 0.457931 -0.850926 0.428574 -0.843408 0.464234 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2717 9.3863 9.3843 9.3809 8.8061 0.4863 0.4831 0.5374 0.5661 0.5653 8.8741 0.5268 8.8632 0.5634 0.5628 0.5332 8.8654 0.5421 8.8509 0.5714 8.8434 0.5358 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.7283 -0.3863 -0.3843 -0.3809 -0.8061 0.5137 0.5169 0.4626 0.4339 0.4347 -0.8741 0.4732 -0.8632 0.4366 0.4372 0.4668 -0.8654 0.4579 -0.8509 0.4286 -0.8434 0.4642 3.6230 1.0218 1.0290 1.0327 1.8276 0.7590 0.7545 0.7968 0.8016 0.7923 1.6849 0.8026 1.6950 0.7910 0.7910 0.8055 1.6887 0.8135 1.6856 0.7975 1.7006 0.7914 3.6230 1.0218 1.0290 1.0327 1.8276 0.7590 0.7545 0.7968 0.8016 0.7923 1.6849 0.8026 1.6950 0.7910 0.7910 0.8055 1.6887 0.8135 1.6856 0.7975 1.7006 0.7914 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9644 0.9095 0.9280 0.7258 0.5376 0.5103 0.2144 0.2381 0.7112 0.7813 0.7932 0.6103 0.7884 0.1906 0.7897 0.6444 0.1604 0.6695 0.1442 0.7984 0.7197 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 17 18 18 19 20 21 -0.008054489 -781.621078341453 -6.17374 6.38316 0.20943 -5.74726 5.38820 -0.35907 -3.38493 3.73004 0.34511 0.54027 1.37325 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6145,.4258,.1808;-.5174,.4473,.982;.6794,1.5619,-.62;1.7619,.2988,.9525;.5526,-.7648,-.7546;.5635,-1.6735,-.2914;-.2183,-.7267,-1.4438;-.6968,2.8146,-.9795;-2.7909,.657,-.0676;3.2434,-2.3438,2.1985;-1.3801,-.6346,-2.3409;-2.0665,-.0696,-1.8853;.6172,-2.982,.5012;-.2194,-3.1928,.922;-1.1719,-.1981,-3.1701;1.2589,-2.817,1.2324;-2.9925,.9185,-.9705;-2.6019,1.8152,-1.0517;-1.5589,3.2349,-1.0993;-1.6583,3.8251,-.3505;2.3224,-2.1503,2.3847;2.2106,-1.213,2.178; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 671.0339663805 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 2.090e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6145,.4258,.1808;-.5174,.4473,.982;.6794,1.5619,-.62;1.7619,.2988,.9525;.5526,-.7648,-.7546;.5635,-1.6735,-.2914;-.2183,-.7267,-1.4438;-.6968,2.8146,-.9795;-2.7909,.657,-.0676;3.2434,-2.3438,2.1985;-1.3801,-.6346,-2.3409;-2.0665,-.0696,-1.8853;.6172,-2.982,.5012;-.2194,-3.1928,.922;-1.1719,-.1981,-3.1701;1.2589,-2.817,1.2324;-2.9925,.9185,-.9705;-2.6019,1.8152,-1.0517;-1.5589,3.2349,-1.0993;-1.6583,3.8251,-.3505;2.3224,-2.1503,2.3847;2.2106,-1.213,2.178; -781.68926515 671.03396638 -1452.72323154 -2420.88191344 968.15868190 -1558.70584002 777.01657486 2.00601363 45.999973844492 45.999973844492 91.999947688985 -49.231535852796 -4.185101615223 -53.416637468019 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 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