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 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.054,-1.8348,-1.0075;.6904,-1.8184,-2.2426;-1.1781,-1.1698,-1.1066;-.1011,-3.0879,-.4911;.9557,-1.0561,-.0411;.6596,-1.0755,.9281;1.1415,-.0845,-.3113;-.7713,1.8393,2.4667;1.8507,-.4081,-3.0593;1.9246,3.6905,1.3106;1.3552,1.3374,-.7882;1.8165,1.1888,-1.6469;.0977,-.9223,2.3704;.1264,.0549,2.6568;.4314,1.6569,-.9963;.515,-1.4484,3.0563;2.4109,.3793,-3.0735;3.3076,.0506,-2.9799;.0434,1.5593,2.9145;.778,2.0432,2.4749;2.0128,2.7515,1.4802;1.9296,2.3115,.6138;-1.157,1.9515,-1.2127;-1.4881,1.1595,-1.645;-1.6035,1.9717,-.3416;-2.2967,1.7549,1.2794;-3.1018,2.2266,1.5019;-2.4992,.7838,1.3654;-2.6108,-.8525,1.4843;-1.7929,-1.0943,1.9486;-2.4912,-1.2186,.6005; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1090.8401004607 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 2.034e-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 0.016 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.054,-1.8348,-1.0075;.6904,-1.8184,-2.2426;-1.1781,-1.1698,-1.1066;-.1011,-3.0879,-.4911;.9557,-1.0561,-.0411;.6596,-1.0755,.9281;1.1415,-.0845,-.3113;-.7713,1.8393,2.4667;1.8507,-.4081,-3.0593;1.9246,3.6905,1.3106;1.3552,1.3374,-.7882;1.8165,1.1888,-1.6469;.0977,-.9223,2.3704;.1264,.0549,2.6568;.4314,1.6569,-.9963;.515,-1.4484,3.0563;2.4109,.3793,-3.0735;3.3076,.0506,-2.9799;.0434,1.5593,2.9145;.778,2.0432,2.4749;2.0128,2.7515,1.4802;1.9296,2.3115,.6138;-1.157,1.9515,-1.2127;-1.4881,1.1595,-1.645;-1.6035,1.9717,-.3416;-2.2967,1.7549,1.2794;-3.1018,2.2266,1.5019;-2.4992,.7838,1.3654;-2.6108,-.8525,1.4843;-1.7929,-1.0943,1.9486;-2.4912,-1.2186,.6005; -1010.56081726 1090.84010046 -2101.40091772 -3574.15879588 1472.75787816 -2014.97876052 1004.41794326 2.00611585 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-11.6998 -11.4412 -11.3854 -11.0000 -10.8813 -10.7695 -10.5710 -10.4385 -10.3457 -10.2976 -10.1687 2.2064 3.0514 3.3618 3.5791 4.0358 4.7098 5.4338 5.7233 6.0043 6.7882 7.0072 7.5060 7.6502 8.2327 8.4525 8.5825 8.8356 9.0549 9.2260 9.6019 9.9025 10.5286 11.0786 13.0940 14.1264 15.2234 21.2843 21.7106 22.3325 22.5810 22.8686 23.0765 23.3356 23.6456 23.9441 24.1405 24.4112 24.6595 25.0342 25.5512 25.6462 25.8738 26.1692 26.5928 26.7551 26.9466 27.1906 28.0486 28.2558 28.4043 28.8398 29.2767 29.5571 29.9481 30.1705 30.3343 30.9455 31.0639 31.2395 31.5185 31.8333 31.9848 32.2593 32.3770 32.8713 33.0105 33.2343 33.3587 33.5361 33.7952 34.1665 34.4978 34.6819 34.9356 35.2951 35.6526 36.3414 36.7153 37.0324 37.2289 37.6378 38.1332 38.5503 38.8546 40.4742 40.9454 41.1848 41.7942 45.2982 45.8149 45.9164 46.6629 47.1719 47.2577 47.4423 47.6388 47.6519 47.7045 47.8148 47.8951 47.9466 47.9561 48.0804 48.2221 48.2749 48.3408 48.3908 48.4878 48.5461 48.5850 48.7496 48.7757 48.9366 48.9945 49.0349 49.5181 50.1426 50.5087 51.9407 51.9502 52.4761 52.5184 52.8666 53.0625 53.2952 53.5727 54.1739 54.3737 55.3156 56.6722 59.1405 65.7851 66.1262 67.1805 67.3683 67.5640 67.9148 69.0231 69.2366 69.4642 69.6083 69.9904 71.5441 72.6188 72.9305 73.3742 73.9634 74.5290 75.0500 75.2719 75.9968 77.3083 79.0801 81.7078 88.4911 89.0251 89.6672 270.1340 686.8615 688.4065 690.1670 691.9787 692.5442 694.6474 695.6419 696.5494 698.0657 890.6083 891.5163 899.9398 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.740777 -0.382194 -0.405877 -0.351035 -0.812346 0.514272 0.502961 0.444860 0.459539 0.422983 -0.935264 0.471707 -0.897803 0.478304 0.475000 0.444713 -0.842781 0.432466 -0.904964 0.460580 -0.862748 0.461077 -0.872174 0.439917 0.458571 -0.884583 0.435772 0.465007 -0.867879 0.454939 0.456204 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2592 9.3822 9.4059 9.3510 8.8123 0.4857 0.4970 0.5551 0.5405 0.5770 8.9353 0.5283 8.8978 0.5217 0.5250 0.5553 8.8428 0.5675 8.9050 0.5394 8.8627 0.5389 8.8722 0.5601 0.5414 8.8846 0.5642 0.5350 8.8679 0.5451 0.5438 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7408 -0.3822 -0.4059 -0.3510 -0.8123 0.5143 0.5030 0.4449 0.4595 0.4230 -0.9353 0.4717 -0.8978 0.4783 0.4750 0.4447 -0.8428 0.4325 -0.9050 0.4606 -0.8627 0.4611 -0.8722 0.4399 0.4586 -0.8846 0.4358 0.4650 -0.8679 0.4549 0.4562 3.6029 1.0316 1.0027 1.0628 1.8232 0.7603 0.7714 0.8175 0.7967 0.8021 1.6715 0.8025 1.6834 0.7956 0.8004 0.7859 1.6983 0.7940 1.6519 0.8144 1.6707 0.8031 1.6808 0.7993 0.8114 1.6807 0.7924 0.8097 1.6933 0.8055 0.7937 3.6029 1.0316 1.0027 1.0628 1.8232 0.7603 0.7714 0.8175 0.7967 0.8021 1.6715 0.8025 1.6834 0.7956 0.8004 0.7859 1.6983 0.7940 1.6519 0.8144 1.6707 0.8031 1.6808 0.7993 0.8114 1.6807 0.7924 0.8097 1.6933 0.8055 0.7937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9251 0.8886 1.0263 0.6896 0.5499 0.5287 0.2019 0.2333 0.7123 0.1035 0.7239 0.8015 0.6470 0.6047 0.1142 0.1528 0.5593 0.7805 0.2315 0.1910 0.7951 0.6595 0.1541 0.6865 0.7723 0.6759 0.1343 0.7897 0.6149 0.1911 0.7114 0.7441 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 21 11 16 12 13 12 15 13 18 14 22 16 17 18 19 19 20 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.013491151 -1010.462676193880 1.02145 -0.76120 0.26025 20.57220 -19.21098 1.36122 12.14445 -11.47399 0.67046 1.53954 3.91319 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 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0522,-1.8365,-1.0093;.6883,-1.8174,-2.2441;-1.1815,-1.175,-1.109;-.1,-3.0897,-.4938;.9504,-1.0558,-.0414;.6559,-1.0754,.9282;1.1377,-.0844,-.3114;-.7707,1.8397,2.4672;1.8524,-.4055,-3.0612;1.9245,3.6908,1.3097;1.3547,1.3376,-.7875;1.8191,1.1891,-1.6442;.0979,-.9218,2.3727;.1323,.0564,2.6555;.4314,1.6561,-.9995;.5184,-1.4469,3.0573;2.4133,.3813,-3.0719;3.3094,.0512,-2.9793;.0435,1.5597,2.9158;.7783,2.044,2.4772;2.0122,2.7519,1.4804;1.9293,2.3108,.6146;-1.1565,1.9527,-1.2136;-1.4873,1.1586,-1.6429;-1.6023,1.9736,-.3424;-2.2945,1.7546,1.2798;-3.1011,2.2249,1.5001;-2.4985,.7829,1.3572;-2.6118,-.8519,1.4872;-1.7951,-1.095,1.9526;-2.4926,-1.2202,.6047; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1090.6155525743 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 2.032e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.046,-1.8404,-1.0132;.6817,-1.8142,-2.2475;-1.1917,-1.1866,-1.1131;-.0984,-3.0942,-.5003;.9373,-1.055,-.0431;.6479,-1.0747,.928;1.129,-.0844,-.313;-.7692,1.8397,2.4676;1.8575,-.3983,-3.0652;1.9245,3.6915,1.3082;1.3545,1.3376,-.7862;1.8222,1.1903,-1.6408;.1012,-.9208,2.3776;.132,.0578,2.6605;.4323,1.6577,-1.0017;.5286,-1.4435,3.0599;2.4205,.3865,-3.0691;3.3152,.0529,-2.9772;.0446,1.5609,2.9178;.7792,2.0454,2.4796;2.0126,2.7529,1.4803;1.9278,2.3101,.6155;-1.1542,1.9527,-1.2189;-1.4856,1.1537,-1.6401;-1.5986,1.9775,-.3475;-2.2907,1.7534,1.2741;-3.0982,2.2218,1.4952;-2.4921,.7815,1.3596;-2.6137,-.8515,1.4899;-1.8009,-1.0954,1.9611;-2.4918,-1.2248,.6107; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1090.1239748972 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 2.027e-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 0.022 sec Total time needed 0.039 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 4 211.8008096 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H O H O H H H O H O H O H O H H O H H O H H 4.2605 9.3818 9.4058 9.3496 8.8132 0.4860 0.4971 0.5551 0.5408 0.5771 8.9352 0.5282 8.8979 0.5219 0.5251 0.5556 8.8423 0.5673 8.9048 0.5394 8.8630 0.5389 8.8716 0.5602 0.5415 8.8846 0.5643 0.5351 8.8673 0.5453 0.5434 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7395 -0.3818 -0.4058 -0.3496 -0.8132 0.5140 0.5029 0.4449 0.4592 0.4229 -0.9352 0.4718 -0.8979 0.4781 0.4749 0.4444 -0.8423 0.4327 -0.9048 0.4606 -0.8630 0.4611 -0.8716 0.4398 0.4585 -0.8846 0.4357 0.4649 -0.8673 0.4547 0.4566 3.6045 1.0316 1.0023 1.0646 1.8215 0.7608 0.7715 0.8175 0.7966 0.8022 1.6718 0.8024 1.6827 0.7957 0.8003 0.7861 1.6987 0.7938 1.6522 0.8144 1.6703 0.8032 1.6816 0.7994 0.8113 1.6807 0.7924 0.8098 1.6940 0.8055 0.7934 3.6045 1.0316 1.0023 1.0646 1.8215 0.7608 0.7715 0.8175 0.7966 0.8022 1.6718 0.8024 1.6827 0.7957 0.8003 0.7861 1.6987 0.7938 1.6522 0.8144 1.6703 0.8032 1.6816 0.7994 0.8113 1.6807 0.7924 0.8098 1.6940 0.8055 0.7934 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9269 0.8886 1.0282 0.6883 0.5497 0.5286 0.2024 0.2334 0.7124 0.1034 0.7254 0.8016 0.6473 0.6044 0.1145 0.1523 0.5594 0.7808 0.2315 0.1914 0.7949 0.6597 0.1538 0.6862 0.7723 0.6763 0.1341 0.7899 0.6149 0.1912 0.7128 0.7438 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 21 11 16 12 13 12 15 13 18 14 22 16 17 18 19 19 20 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.013473280 -1010.462713850663 1.09535 -0.82077 0.27457 20.61570 -19.25963 1.35607 12.20086 -11.52961 0.67125 1.53782 3.90883 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 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0376,-1.8415,-1.0153;.6754,-1.8093,-2.2482;-1.2033,-1.1929,-1.1142;-.1008,-3.0971,-.5045;.9266,-1.0542,-.0444;.6412,-1.0739,.9277;1.1234,-.0851,-.3146;-.7674,1.841,2.4687;1.8627,-.3919,-3.0676;1.9247,3.692,1.3074;1.3545,1.3371,-.7848;1.8237,1.191,-1.6389;.1039,-.9195,2.3811;.1323,.059,2.6643;.4333,1.66,-1.001;.5376,-1.4404,3.0608;2.4279,.3913,-3.0684;3.3216,.0553,-2.9738;.046,1.5625,2.9198;.7808,2.0466,2.4815;2.0131,2.7537,1.4806;1.9263,2.3098,.6164;-1.1527,1.9482,-1.2235;-1.4849,1.1482,-1.6416;-1.5972,1.9757,-.3519;-2.2862,1.752,1.2724;-3.0945,2.2199,1.4917;-2.4891,.7803,1.3551;-2.6132,-.8517,1.4929;-1.8033,-1.0979,1.9674;-2.4908,-1.228,.6143; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.8408991450 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 2.027e-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 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0376,-1.8415,-1.0153;.6754,-1.8093,-2.2482;-1.2033,-1.1929,-1.1142;-.1008,-3.0971,-.5045;.9266,-1.0542,-.0444;.6412,-1.0739,.9277;1.1234,-.0851,-.3146;-.7674,1.841,2.4687;1.8627,-.3919,-3.0676;1.9247,3.692,1.3074;1.3545,1.3371,-.7848;1.8237,1.191,-1.6389;.1039,-.9195,2.3811;.1323,.059,2.6643;.4333,1.66,-1.001;.5376,-1.4404,3.0608;2.4279,.3913,-3.0684;3.3216,.0553,-2.9738;.046,1.5625,2.9198;.7808,2.0466,2.4815;2.0131,2.7537,1.4806;1.9263,2.3098,.6164;-1.1527,1.9482,-1.2235;-1.4849,1.1482,-1.6416;-1.5972,1.9757,-.3519;-2.2862,1.752,1.2724;-3.0945,2.2199,1.4917;-2.4891,.7803,1.3551;-2.6132,-.8517,1.4929;-1.8033,-1.0979,1.9674;-2.4908,-1.228,.6143; -1010.56045005 1089.84089915 -2100.40134919 -3572.16196978 1471.76062058 -2014.98346315 1004.42301311 2.00611041 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-11.7017 -11.4329 -11.3694 -10.9873 -10.8863 -10.7707 -10.5809 -10.4558 -10.3561 -10.2927 -10.1644 2.1998 3.0374 3.3651 3.5792 4.0254 4.6907 5.4346 5.7045 5.9912 6.7859 6.9626 7.4886 7.6525 8.2363 8.4504 8.5874 8.8412 9.0432 9.2317 9.5947 9.9044 10.5656 11.0848 13.1180 14.1651 15.2578 21.2825 21.7024 22.3304 22.5932 22.8446 23.0561 23.3469 23.6502 23.9559 24.1402 24.4008 24.6679 25.0328 25.5498 25.6549 25.8671 26.1846 26.5919 26.7607 26.9541 27.1983 28.0695 28.2390 28.4228 28.7904 29.2806 29.5486 29.9580 30.1655 30.2823 30.9322 31.0351 31.2227 31.4977 31.8197 31.9956 32.2769 32.3845 32.8818 32.9976 33.2089 33.3446 33.5253 33.7712 34.1523 34.5182 34.6776 34.9397 35.2969 35.6539 36.3487 36.7310 37.0296 37.2177 37.6342 38.0692 38.5113 38.9257 40.4540 40.9677 41.1922 41.8676 45.3271 45.8492 45.9697 46.6782 47.1692 47.2776 47.4485 47.6207 47.6516 47.7187 47.8279 47.8825 47.9284 47.9426 48.0746 48.2267 48.2582 48.3402 48.3877 48.4661 48.5403 48.5748 48.7439 48.7576 48.9652 48.9915 49.0368 49.4770 50.1340 50.5049 51.9145 52.0015 52.4418 52.5036 52.8426 53.0310 53.3186 53.5364 54.1548 54.3602 55.3376 56.6525 59.1405 65.6594 66.0430 67.1471 67.4009 67.5090 67.9104 69.0167 69.2375 69.4524 69.6321 70.0024 71.5558 72.5770 72.8612 73.3899 73.9388 74.5699 75.0507 75.3140 75.9760 77.3411 79.1428 81.6949 88.5029 89.0547 89.7127 270.1678 686.8526 688.3695 690.1228 691.9125 692.5476 694.6455 695.6329 696.5432 698.0487 890.6271 891.5398 899.9746 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.740302 -0.381918 -0.406078 -0.349653 -0.813573 0.513895 0.502992 0.444891 0.458810 0.422801 -0.935134 0.471801 -0.898082 0.478043 0.474923 0.444216 -0.841669 0.432751 -0.904665 0.460572 -0.863070 0.461040 -0.871741 0.440054 0.458389 -0.884565 0.435590 0.464858 -0.867050 0.454559 0.456710 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2597 9.3819 9.4061 9.3497 8.8136 0.4861 0.4970 0.5551 0.5412 0.5772 8.9351 0.5282 8.8981 0.5220 0.5251 0.5558 8.8417 0.5672 8.9047 0.5394 8.8631 0.5390 8.8717 0.5599 0.5416 8.8846 0.5644 0.5351 8.8671 0.5454 0.5433 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7403 -0.3819 -0.4061 -0.3497 -0.8136 0.5139 0.5030 0.4449 0.4588 0.4228 -0.9351 0.4718 -0.8981 0.4780 0.4749 0.4442 -0.8417 0.4328 -0.9047 0.4606 -0.8631 0.4610 -0.8717 0.4401 0.4584 -0.8846 0.4356 0.4649 -0.8671 0.4546 0.4567 3.6035 1.0312 1.0021 1.0646 1.8207 0.7611 0.7716 0.8174 0.7967 0.8022 1.6718 0.8024 1.6822 0.7957 0.8002 0.7863 1.6992 0.7938 1.6524 0.8144 1.6702 0.8032 1.6815 0.7992 0.8114 1.6807 0.7924 0.8098 1.6943 0.8056 0.7934 3.6035 1.0312 1.0021 1.0646 1.8207 0.7611 0.7716 0.8174 0.7967 0.8022 1.6718 0.8024 1.6822 0.7957 0.8002 0.7863 1.6992 0.7938 1.6524 0.8144 1.6702 0.8032 1.6815 0.7992 0.8114 1.6807 0.7924 0.8098 1.6943 0.8056 0.7934 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9275 0.8877 1.0283 0.6877 0.5496 0.5286 0.2026 0.2334 0.7125 0.1033 0.7265 0.8017 0.6475 0.6044 0.1147 0.1521 0.5596 0.7809 0.2314 0.1913 0.7948 0.6599 0.1537 0.6861 0.7720 0.6764 0.1340 0.7900 0.6150 0.1911 0.7135 0.7433 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 21 11 16 12 13 12 15 13 18 14 22 16 17 18 19 19 20 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.013467616 -1010.462719007121 1.15978 -0.88109 0.27870 20.62571 -19.26988 1.35584 12.21803 -11.54975 0.66828 1.53706 3.90690 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 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0265,-1.8408,-1.0169;.6659,-1.8022,-2.2489;-1.2181,-1.1978,-1.1142;-.1073,-3.0987,-.5091;.9138,-1.0526,-.045;.6322,-1.0725,.928;1.1162,-.0851,-.3153;-.7656,1.8417,2.4697;1.8702,-.385,-3.0709;1.925,3.6926,1.3064;1.3541,1.3372,-.7837;1.83,1.1921,-1.6345;.1056,-.918,2.3855;.1382,.0611,2.6653;.4334,1.6569,-1.0066;.5486,-1.4365,3.0612;2.4369,.3973,-3.0668;3.3297,.0596,-2.9685;.0471,1.5648,2.923;.7821,2.0488,2.4846;2.0128,2.7546,1.4813;1.9256,2.3091,.6179;-1.1527,1.9414,-1.2293;-1.4832,1.1407,-1.6464;-1.5963,1.9692,-.3569;-2.2818,1.75,1.2689;-3.0898,2.2184,1.488;-2.4841,.7788,1.3587;-2.6124,-.8535,1.4949;-1.805,-1.1012,1.9727;-2.4881,-1.2301,.6159; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.6326006236 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 2.028e-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 0.012 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-11.7034 -11.4333 -11.3726 -10.9857 -10.8915 -10.7687 -10.5878 -10.4525 -10.3546 -10.2914 -10.1623 2.1999 3.0255 3.3674 3.5788 4.0277 4.6929 5.4324 5.6894 5.9818 6.7811 6.9552 7.4896 7.6516 8.2312 8.4417 8.5940 8.8370 9.0391 9.2335 9.5903 9.9010 10.5627 11.0781 13.1182 14.1616 15.2441 21.2811 21.6999 22.3281 22.6048 22.8447 23.0461 23.3484 23.6475 23.9642 24.1376 24.3981 24.6747 25.0383 25.5480 25.6582 25.8685 26.1822 26.5831 26.7601 26.9615 27.1998 28.0623 28.2470 28.4247 28.7788 29.2807 29.5531 29.9601 30.1571 30.2473 30.9313 31.0413 31.2283 31.4898 31.8144 31.9956 32.2792 32.3865 32.8836 32.9996 33.2029 33.3364 33.5282 33.7632 34.1460 34.5260 34.6751 34.9429 35.2997 35.6489 36.3358 36.7224 37.0167 37.2112 37.6345 38.0529 38.4879 38.9621 40.4407 41.0011 41.2042 41.8934 45.3119 45.8440 45.9533 46.6790 47.1612 47.2842 47.4502 47.6189 47.6488 47.7182 47.8283 47.8852 47.9232 47.9464 48.0712 48.2260 48.2571 48.3419 48.3868 48.4457 48.5390 48.5697 48.7366 48.7563 48.9513 48.9944 49.0362 49.4480 50.1330 50.5127 51.9105 52.0126 52.4256 52.5061 52.8305 53.0153 53.3259 53.5311 54.1483 54.3458 55.3504 56.6361 59.1197 65.5826 66.0213 67.1085 67.3965 67.5184 67.9193 69.0191 69.2306 69.4414 69.6231 70.0018 71.5331 72.5691 72.8161 73.3859 73.9395 74.5832 75.0604 75.3127 75.9754 77.3243 79.1584 81.6668 88.5063 89.0240 89.6943 270.1461 686.8553 688.3514 690.0982 691.8978 692.5558 694.6461 695.6323 696.5441 698.0396 890.6117 891.5331 899.9634 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.741510 -0.382072 -0.406271 -0.350092 -0.814118 0.513718 0.502924 0.444705 0.458449 0.422827 -0.934976 0.471577 -0.897950 0.477743 0.475020 0.444128 -0.840956 0.432824 -0.904425 0.460538 -0.863222 0.461012 -0.871976 0.440309 0.458481 -0.884489 0.435555 0.464907 -0.867280 0.454500 0.457101 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2585 9.3821 9.4063 9.3501 8.8141 0.4863 0.4971 0.5553 0.5416 0.5772 8.9350 0.5284 8.8979 0.5223 0.5250 0.5559 8.8410 0.5672 8.9044 0.5395 8.8632 0.5390 8.8720 0.5597 0.5415 8.8845 0.5644 0.5351 8.8673 0.5455 0.5429 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7415 -0.3821 -0.4063 -0.3501 -0.8141 0.5137 0.5029 0.4447 0.4584 0.4228 -0.9350 0.4716 -0.8979 0.4777 0.4750 0.4441 -0.8410 0.4328 -0.9044 0.4605 -0.8632 0.4610 -0.8720 0.4403 0.4585 -0.8845 0.4356 0.4649 -0.8673 0.4545 0.4571 3.6020 1.0307 1.0022 1.0642 1.8196 0.7614 0.7718 0.8176 0.7966 0.8022 1.6721 0.8026 1.6821 0.7961 0.8001 0.7863 1.6999 0.7937 1.6527 0.8144 1.6700 0.8033 1.6814 0.7991 0.8113 1.6808 0.7924 0.8098 1.6941 0.8054 0.7934 3.6020 1.0307 1.0022 1.0642 1.8196 0.7614 0.7718 0.8176 0.7966 0.8022 1.6721 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0235,-1.8387,-1.0173;.662,-1.8003,-2.2497;-1.2209,-1.1958,-1.1144;-.1124,-3.0967,-.5098;.9111,-1.0515,-.0447;.6298,-1.0712,.9283;1.1145,-.0843,-.3153;-.7641,1.8421,2.4699;1.8741,-.3838,-3.0718;1.9252,3.6926,1.3072;1.3543,1.3375,-.7847;1.8301,1.1934,-1.6354;.1069,-.9179,2.3863;.1353,.0606,2.6683;.433,1.6554,-1.0076;.5517,-1.4361,3.0608;2.4405,.3985,-3.0652;3.3331,.061,-2.9658;.0485,1.5658,2.9237;.7834,2.0492,2.4845;2.0138,2.7544,1.4812;1.925,2.3097,.6175;-1.1541,1.9376,-1.2305;-1.4829,1.1372,-1.6498;-1.5968,1.9635,-.3578;-2.2801,1.7487,1.2692;-3.0878,2.2182,1.4872;-2.4834,.7776,1.3572;-2.612,-.855,1.4971;-1.8036,-1.1022,1.9731;-2.4883,-1.2292,.6175; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.6963186396 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 2.027e-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 0.013 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0235,-1.8387,-1.0173;.662,-1.8003,-2.2497;-1.2209,-1.1958,-1.1144;-.1124,-3.0967,-.5098;.9111,-1.0515,-.0447;.6298,-1.0712,.9283;1.1145,-.0843,-.3153;-.7641,1.8421,2.4699;1.8741,-.3838,-3.0718;1.9252,3.6926,1.3072;1.3543,1.3375,-.7847;1.8301,1.1934,-1.6354;.1069,-.9179,2.3863;.1353,.0606,2.6683;.433,1.6554,-1.0076;.5517,-1.4361,3.0608;2.4405,.3985,-3.0652;3.3331,.061,-2.9658;.0485,1.5658,2.9237;.7834,2.0492,2.4845;2.0138,2.7544,1.4812;1.925,2.3097,.6175;-1.1541,1.9376,-1.2305;-1.4829,1.1372,-1.6498;-1.5968,1.9635,-.3578;-2.2801,1.7487,1.2692;-3.0878,2.2182,1.4872;-2.4834,.7776,1.3572;-2.612,-.855,1.4971;-1.8036,-1.1022,1.9731;-2.4883,-1.2292,.6175; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.6963186396 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 2.027e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.041 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 4 211.8008096 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