Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2006,-1.1857,.9408;.9153,-2.0054,2.0103;2.1005,-1.8355,.0564;.0138,-.9093,.2183;1.7559,.1037,1.3567;2.6205,-.0086,1.7614;-2.3697,1.2112,1.3633;-.6357,-2.0896,-2.1168;-1.8553,2.0285,1.4572;-1.2664,2.2667,.1391;2.0567,-.6601,-2.3926;2.1816,-1.1607,-1.5663;-1.1797,1.8312,2.1501;2.8071,-.8606,-2.9552;-.6098,-1.4688,-2.8486;.3105,-1.1557,-2.8568;1.5621,1.76,-.8824;1.7384,1.2893,-.0455;1.7675,1.1059,-1.5689;.0524,1.268,3.1781;-.1928,.5556,3.7715;.7138,.8801,2.5734;-2.2231,.5433,-2.0494;-1.6529,-.1701,-2.4242;-2.7355,.1191,-1.3492;-.9125,2.3274,-.8415;.0921,2.1182,-.8728;-1.4288,1.6242,-1.3949;-2.6811,-.5864,.6763;-1.7501,-.8534,.6398;-3.1493,-1.2845,1.1374; 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 1107.8344682318 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.904e-02 Time for diagonalization 0.019 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 0.032 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2006,-1.1857,.9408;.9153,-2.0054,2.0103;2.1005,-1.8355,.0564;.0138,-.9093,.2183;1.7559,.1037,1.3567;2.6205,-.0086,1.7614;-2.3697,1.2112,1.3633;-.6357,-2.0896,-2.1168;-1.8553,2.0285,1.4572;-1.2664,2.2667,.1391;2.0567,-.6601,-2.3926;2.1816,-1.1607,-1.5663;-1.1797,1.8312,2.1501;2.8071,-.8606,-2.9552;-.6098,-1.4688,-2.8486;.3105,-1.1557,-2.8568;1.5621,1.76,-.8824;1.7384,1.2893,-.0455;1.7675,1.1059,-1.5689;.0524,1.268,3.1781;-.1928,.5556,3.7715;.7138,.8801,2.5734;-2.2231,.5433,-2.0494;-1.6529,-.1701,-2.4242;-2.7355,.1191,-1.3492;-.9125,2.3274,-.8415;.0921,2.1182,-.8728;-1.4288,1.6242,-1.3949;-2.6811,-.5864,.6763;-1.7501,-.8534,.6398;-3.1493,-1.2845,1.1374; -1010.56046574 1107.83446823 -2118.39493397 -3608.10624326 1489.71130929 -2014.99497751 1004.43451177 2.00609891 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-11.9556 -11.5646 -11.2510 -11.0388 -10.9407 -10.5055 -10.4616 -10.3629 -10.3131 -10.2225 -10.1484 2.0529 2.7549 3.1932 3.8826 4.1172 4.5644 5.4126 5.7551 6.2391 6.3068 7.0595 7.2970 7.4268 7.7363 8.2706 8.6738 9.0074 9.1690 9.3116 10.1021 10.2565 11.0142 12.2270 12.9232 13.8521 14.9997 20.2541 20.9633 22.1499 22.6356 22.9752 23.2142 23.4437 23.6850 23.9303 24.1744 24.7272 24.8155 25.0852 25.6062 25.6901 26.1197 26.2083 26.5222 26.6397 26.8938 27.1330 27.5594 27.6699 27.9492 28.5179 28.8205 29.2183 29.4537 29.9825 30.1513 30.3456 30.9439 31.2399 31.5287 31.7768 31.9075 32.2386 32.4125 32.8407 33.0547 33.4108 33.6480 33.9266 33.9885 34.0313 34.5116 35.2560 35.3412 35.6784 35.9389 36.2947 36.4527 36.8640 36.9198 37.5571 37.9151 38.2247 39.3291 39.7114 40.2818 41.2063 41.8798 45.2949 45.9879 46.1290 46.7606 46.8489 47.0675 47.3007 47.5761 47.6350 47.7033 47.8115 47.8600 47.9223 48.0300 48.0961 48.1632 48.2743 48.2924 48.3895 48.4384 48.5837 48.6850 48.8186 48.9704 49.0465 49.3717 49.4903 50.1202 50.2570 50.8630 51.4213 51.7090 52.3046 52.6051 52.9026 53.2636 53.3247 53.9693 54.1982 54.7421 56.1564 56.3855 62.2123 65.7952 66.0658 66.6207 67.5329 67.8445 68.1239 68.4221 69.0153 69.4040 69.5722 71.1335 72.1867 73.3554 73.4534 73.7781 74.0506 74.2159 74.6282 74.9836 75.4677 78.2876 79.1903 84.2204 87.8650 88.8728 89.2016 270.4104 688.1500 689.0275 690.5226 691.1308 693.1196 694.6727 695.2481 695.4094 698.2295 889.9468 891.5886 899.3180 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.716752 -0.366352 -0.409682 -0.419987 -0.757654 0.446765 0.446129 0.428063 -0.897248 0.493928 -0.870768 0.475636 0.467664 0.440302 -0.855494 0.455457 -0.886702 0.469621 0.451737 -0.866168 0.426106 0.471021 -0.886363 0.466909 0.443010 -0.899177 0.495061 0.491937 -0.871210 0.464625 0.436082 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 O H O H H H O H O H H O H H O H H O H H O H H 4.2832 9.3664 9.4097 9.4200 8.7577 0.5532 0.5539 0.5719 8.8972 0.5061 8.8708 0.5244 0.5323 0.5597 8.8555 0.5445 8.8867 0.5304 0.5483 8.8662 0.5739 0.5290 8.8864 0.5331 0.5570 8.8992 0.5049 0.5081 8.8712 0.5354 0.5639 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7168 -0.3664 -0.4097 -0.4200 -0.7577 0.4468 0.4461 0.4281 -0.8972 0.4939 -0.8708 0.4756 0.4677 0.4403 -0.8555 0.4555 -0.8867 0.4696 0.4517 -0.8662 0.4261 0.4710 -0.8864 0.4669 0.4430 -0.8992 0.4951 0.4919 -0.8712 0.4646 0.4361 3.6314 1.0483 1.0036 0.9872 1.8840 0.7782 0.8153 0.8024 1.6711 0.7816 1.6920 0.7879 0.8082 0.7893 1.6879 0.8092 1.6866 0.7971 0.8102 1.6754 0.8001 0.7969 1.6787 0.8083 0.8096 1.6750 0.7840 0.7852 1.6735 0.7989 0.7930 3.6314 1.0483 1.0036 0.9872 1.8840 0.7782 0.8153 0.8024 1.6711 0.7816 1.6920 0.7879 0.8082 0.7893 1.6879 0.8092 1.6866 0.7971 0.8102 1.6754 0.8001 0.7969 1.6787 0.8083 0.8096 1.6750 0.7840 0.7852 1.6735 0.7989 0.7930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0143 0.8514 0.8323 0.8276 0.1134 0.7704 0.1155 0.1256 0.7160 0.7916 0.2570 0.6450 0.5227 0.6659 0.7868 0.1075 0.1615 0.7016 0.1595 0.6773 0.7154 0.2336 0.7986 0.6655 0.6472 0.7428 0.2415 0.5465 0.5407 0.6919 0.7913 0 1 0 2 0 3 0 4 2 11 4 5 4 17 4 21 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 12 19 14 15 14 23 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013648546 -1010.462335352441 -8.84491 9.38004 0.53513 11.19559 -12.44181 -1.24622 -6.98117 7.13313 0.15196 1.36474 3.46890 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2007,-1.1854,.9406;.9149,-2.0059,2.0095;2.1007,-1.8348,.056;.0141,-.9085,.218;1.7562,.1037,1.3573;2.6206,-.009,1.7622;-2.3703,1.2117,1.364;-.635,-2.0898,-2.117;-1.8552,2.0287,1.457;-1.266,2.2668,.139;2.0572,-.6591,-2.3925;2.1797,-1.1626,-1.5676;-1.1802,1.8317,2.1507;2.8074,-.8606,-2.9552;-.6093,-1.4692,-2.8492;.3104,-1.154,-2.8561;1.5621,1.7599,-.8821;1.7388,1.289,-.0453;1.7682,1.1063,-1.5688;.0525,1.2683,3.1778;-.1936,.5566,3.7717;.7143,.8793,2.5741;-2.2227,.5427,-2.0493;-1.6536,-.1715,-2.4241;-2.7364,.1189,-1.3496;-.9124,2.3273,-.8418;.0921,2.1178,-.8734;-1.4291,1.6243,-1.3951;-2.6808,-.5856,.6784;-1.7502,-.8541,.6384;-3.1491,-1.2848,1.1376; 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 1107.8496322581 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.904e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.030 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 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2007,-1.1854,.9406;.9149,-2.0059,2.0095;2.1007,-1.8348,.056;.0141,-.9085,.218;1.7562,.1037,1.3573;2.6206,-.009,1.7622;-2.3703,1.2117,1.364;-.635,-2.0898,-2.117;-1.8552,2.0287,1.457;-1.266,2.2668,.139;2.0572,-.6591,-2.3925;2.1797,-1.1626,-1.5676;-1.1802,1.8317,2.1507;2.8074,-.8606,-2.9552;-.6093,-1.4692,-2.8492;.3104,-1.154,-2.8561;1.5621,1.7599,-.8821;1.7388,1.289,-.0453;1.7682,1.1063,-1.5688;.0525,1.2683,3.1778;-.1936,.5566,3.7717;.7143,.8793,2.5741;-2.2227,.5427,-2.0493;-1.6536,-.1715,-2.4241;-2.7364,.1189,-1.3496;-.9124,2.3273,-.8418;.0921,2.1178,-.8734;-1.4291,1.6243,-1.3951;-2.6808,-.5856,.6784;-1.7502,-.8541,.6384;-3.1491,-1.2848,1.1376; -1010.56046016 1107.84963226 -2118.41009242 -3608.14200741 1489.73191499 -2014.99428936 1004.43382919 2.00609959 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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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2006,-1.1856,.9404;.9147,-2.0064,2.0088;2.1006,-1.8347,.0556;.014,-.9083,.2178;1.7561,.1033,1.3576;2.6204,-.0095,1.7626;-2.3698,1.2114,1.364;-.6347,-2.0903,-2.1172;-1.8553,2.0287,1.4569;-1.2664,2.2669,.1388;2.0568,-.6595,-2.3929;2.1807,-1.1611,-1.5671;-1.1798,1.8321,2.1502;2.8072,-.8605,-2.9556;-.6094,-1.4693,-2.8491;.3102,-1.1542,-2.8566;1.5621,1.7598,-.882;1.7388,1.289,-.0452;1.7683,1.106,-1.5686;.0525,1.2686,3.1779;-.1939,.5568,3.7716;.714,.8794,2.5739;-2.2228,.5425,-2.0492;-1.6536,-.1716,-2.424;-2.7363,.1187,-1.3494;-.9124,2.3272,-.8418;.0922,2.118,-.873;-1.4287,1.6238,-1.395;-2.6812,-.586,.6775;-1.75,-.8528,.6398;-3.1488,-1.2846,1.1382; 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 1107.8492261376 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.903e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.031 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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H H O H H O H H O H H O H H 4.2833 9.3663 9.4097 9.4200 8.7576 0.5532 0.5538 0.5720 8.8973 0.5060 8.8708 0.5244 0.5323 0.5597 8.8554 0.5446 8.8867 0.5303 0.5482 8.8662 0.5740 0.5289 8.8864 0.5331 0.5570 8.8992 0.5049 0.5080 8.8712 0.5354 0.5639 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7167 -0.3663 -0.4097 -0.4200 -0.7576 0.4468 0.4462 0.4280 -0.8973 0.4940 -0.8708 0.4756 0.4677 0.4403 -0.8554 0.4554 -0.8867 0.4697 0.4518 -0.8662 0.4260 0.4711 -0.8864 0.4669 0.4430 -0.8992 0.4951 0.4920 -0.8712 0.4646 0.4361 3.6315 1.0484 1.0035 0.9872 1.8840 0.7782 0.8152 0.8024 1.6710 0.7816 1.6920 0.7879 0.8082 0.7893 1.6880 0.8093 1.6866 0.7971 0.8102 1.6753 0.8001 0.7968 1.6786 0.8083 0.8096 1.6751 0.7840 0.7852 1.6735 0.7989 0.7930 3.6315 1.0484 1.0035 0.9872 1.8840 0.7782 0.8152 0.8024 1.6710 0.7816 1.6920 0.7879 0.8082 0.7893 1.6880 0.8093 1.6866 0.7971 0.8102 1.6753 0.8001 0.7968 1.6786 0.8083 0.8096 1.6751 0.7840 0.7852 1.6735 0.7989 0.7930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0144 0.8514 0.8322 0.8276 0.1134 0.7704 0.1154 0.1256 0.7159 0.7917 0.2570 0.6450 0.5227 0.6659 0.7868 0.1076 0.1615 0.7015 0.1596 0.6774 0.7153 0.2335 0.7987 0.6654 0.6472 0.7429 0.2413 0.5465 0.5408 0.6920 0.7913 0 1 0 2 0 3 0 4 2 11 4 5 4 17 4 21 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 12 19 14 15 14 23 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013648318 -1010.462327010836 -8.84598 9.37937 0.53339 11.19386 -12.43972 -1.24586 -6.97423 7.12755 0.15332 1.36388 3.46672 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2004,-1.1858,.9401;.9148,-2.0069,2.0084;2.1005,-1.8346,.0551;.0138,-.9085,.2176;1.7558,.103,1.3578;2.6201,-.0098,1.7627;-2.3698,1.212,1.3639;-.6346,-2.0905,-2.1175;-1.8552,2.0293,1.457;-1.2662,2.2666,.1388;2.0569,-.6589,-2.3929;2.1807,-1.1607,-1.5672;-1.1795,1.8323,2.1499;2.8069,-.8604,-2.9558;-.6093,-1.4693,-2.8491;.3107,-1.1551,-2.8571;1.5623,1.7599,-.8818;1.7385,1.2893,-.0448;1.7685,1.1061,-1.5683;.0523,1.2688,3.1781;-.1937,.557,3.7718;.7135,.8799,2.5736;-2.2229,.5424,-2.0493;-1.6529,-.1712,-2.4239;-2.736,.1185,-1.3494;-.9125,2.327,-.8419;.0921,2.1178,-.873;-1.4287,1.6235,-1.3949;-2.681,-.5853,.6795;-1.7504,-.8535,.6391;-3.1489,-1.285,1.1383; 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 1107.8357800667 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.904e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.032 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2004,-1.1858,.9401;.9148,-2.0069,2.0084;2.1005,-1.8346,.0551;.0138,-.9085,.2176;1.7558,.103,1.3578;2.6201,-.0098,1.7627;-2.3698,1.212,1.3639;-.6346,-2.0905,-2.1175;-1.8552,2.0293,1.457;-1.2662,2.2666,.1388;2.0569,-.6589,-2.3929;2.1807,-1.1607,-1.5672;-1.1795,1.8323,2.1499;2.8069,-.8604,-2.9558;-.6093,-1.4693,-2.8491;.3107,-1.1551,-2.8571;1.5623,1.7599,-.8818;1.7385,1.2893,-.0448;1.7685,1.1061,-1.5683;.0523,1.2688,3.1781;-.1937,.557,3.7718;.7135,.8799,2.5736;-2.2229,.5424,-2.0493;-1.6529,-.1712,-2.4239;-2.736,.1185,-1.3494;-.9125,2.327,-.8419;.0921,2.1178,-.873;-1.4287,1.6235,-1.3949;-2.681,-.5853,.6795;-1.7504,-.8535,.6391;-3.1489,-1.285,1.1383; -1010.56045973 1107.83578007 -2118.39623979 -3608.11071846 1489.71447867 -2014.99463358 1004.43417386 2.00609924 61.000103590706 61.000103590706 122.000207181412 -64.261022325292 -5.531772374796 -69.792794700088 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-11.9553 -11.5640 -11.2500 -11.0390 -10.9400 -10.5057 -10.4632 -10.3607 -10.3117 -10.2255 -10.1459 2.0526 2.7554 3.1936 3.8803 4.1181 4.5638 5.4084 5.7585 6.2388 6.3079 7.0568 7.2982 7.4276 7.7377 8.2717 8.6715 9.0078 9.1703 9.3113 10.1021 10.2578 11.0140 12.2284 12.9236 13.8508 15.0004 20.2545 20.9626 22.1501 22.6343 22.9757 23.2143 23.4460 23.6843 23.9314 24.1731 24.7250 24.8147 25.0852 25.6071 25.6884 26.1185 26.2076 26.5214 26.6395 26.8918 27.1322 27.5581 27.6702 27.9464 28.5223 28.8220 29.2155 29.4526 29.9794 30.1533 30.3482 30.9424 31.2393 31.5297 31.7759 31.9095 32.2387 32.4137 32.8400 33.0561 33.4096 33.6482 33.9266 33.9889 34.0308 34.5119 35.2551 35.3413 35.6763 35.9382 36.2931 36.4543 36.8639 36.9179 37.5580 37.9140 38.2276 39.3290 39.7134 40.2821 41.2050 41.8811 45.2958 45.9909 46.1296 46.7611 46.8489 47.0669 47.3004 47.5759 47.6360 47.7026 47.8118 47.8606 47.9230 48.0299 48.0964 48.1637 48.2738 48.2942 48.3876 48.4394 48.5838 48.6856 48.8199 48.9702 49.0464 49.3712 49.4905 50.1201 50.2571 50.8639 51.4208 51.7076 52.3058 52.6061 52.9013 53.2656 53.3247 53.9688 54.1953 54.7406 56.1566 56.3867 62.2150 65.7952 66.0661 66.6168 67.5321 67.8474 68.1265 68.4195 69.0173 69.4113 69.5711 71.1357 72.1868 73.3517 73.4526 73.7786 74.0507 74.2177 74.6350 74.9807 75.4719 78.2880 79.1930 84.2210 87.8629 88.8740 89.2032 270.4114 688.1471 689.0298 690.5258 691.1265 693.1209 694.6697 695.2461 695.4129 698.2307 889.9459 891.5889 899.3175 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.716731 -0.366292 -0.409724 -0.420018 -0.757625 0.446769 0.446248 0.428052 -0.897337 0.493942 -0.870787 0.475624 0.467668 0.440303 -0.855454 0.455446 -0.886722 0.469632 0.451794 -0.866199 0.426055 0.471035 -0.886292 0.466920 0.442921 -0.899182 0.495083 0.491977 -0.871230 0.464591 0.436069 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 O H O H H H O H O H H O H H O H H O H H O H H 4.2833 9.3663 9.4097 9.4200 8.7576 0.5532 0.5538 0.5719 8.8973 0.5061 8.8708 0.5244 0.5323 0.5597 8.8555 0.5446 8.8867 0.5304 0.5482 8.8662 0.5739 0.5290 8.8863 0.5331 0.5571 8.8992 0.5049 0.5080 8.8712 0.5354 0.5639 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7167 -0.3663 -0.4097 -0.4200 -0.7576 0.4468 0.4462 0.4281 -0.8973 0.4939 -0.8708 0.4756 0.4677 0.4403 -0.8555 0.4554 -0.8867 0.4696 0.4518 -0.8662 0.4261 0.4710 -0.8863 0.4669 0.4429 -0.8992 0.4951 0.4920 -0.8712 0.4646 0.4361 3.6315 1.0484 1.0035 0.9872 1.8840 0.7782 0.8152 0.8024 1.6711 0.7816 1.6920 0.7879 0.8082 0.7893 1.6880 0.8092 1.6866 0.7971 0.8102 1.6753 0.8001 0.7969 1.6787 0.8083 0.8096 1.6751 0.7840 0.7852 1.6734 0.7989 0.7930 3.6315 1.0484 1.0035 0.9872 1.8840 0.7782 0.8152 0.8024 1.6711 0.7816 1.6920 0.7879 0.8082 0.7893 1.6880 0.8092 1.6866 0.7971 0.8102 1.6753 0.8001 0.7969 1.6787 0.8083 0.8096 1.6751 0.7840 0.7852 1.6734 0.7989 0.7930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0144 0.8513 0.8322 0.8277 0.1134 0.7704 0.1154 0.1256 0.7159 0.7917 0.2571 0.6450 0.5227 0.6658 0.7868 0.1076 0.1615 0.7015 0.1595 0.6774 0.7153 0.2335 0.7986 0.6655 0.6471 0.7430 0.2414 0.5465 0.5408 0.6920 0.7913 0 1 0 2 0 3 0 4 2 11 4 5 4 17 4 21 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 12 19 14 15 14 23 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013648048 -1010.462336175087 -8.84517 9.37835 0.53317 11.19294 -12.44258 -1.24963 -6.97498 7.12359 0.14860 1.36673 3.47395 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2004,-1.1859,.9399;.9149,-2.0072,2.0081;2.1005,-1.8345,.0548;.0137,-.9086,.2175;1.7557,.1029,1.3577;2.62,-.01,1.7628;-2.3701,1.2121,1.3638;-.6343,-2.0904,-2.1177;-1.8552,2.0292,1.4568;-1.266,2.2665,.1388;2.0572,-.6582,-2.3928;2.1797,-1.1617,-1.5679;-1.18,1.8322,2.1502;2.8072,-.8599,-2.9556;-.609,-1.4696,-2.8496;.3106,-1.1542,-2.8567;1.5624,1.76,-.8816;1.7388,1.2892,-.0448;1.7686,1.1063,-1.5683;.0523,1.269,3.1778;-.194,.5576,3.7721;.7137,.8795,2.574;-2.2226,.542,-2.0492;-1.6531,-.172,-2.4238;-2.7362,.1184,-1.3494;-.9123,2.3268,-.8419;.0922,2.1174,-.8732;-1.4288,1.6235,-1.395;-2.6811,-.5856,.6787;-1.7502,-.853,.6402;-3.1489,-1.2841,1.1394; 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 1107.8448287433 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.904e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.025 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2004,-1.1859,.9399;.9149,-2.0072,2.0081;2.1005,-1.8345,.0548;.0137,-.9086,.2175;1.7557,.1029,1.3577;2.62,-.01,1.7628;-2.3701,1.2121,1.3638;-.6343,-2.0904,-2.1177;-1.8552,2.0292,1.4568;-1.266,2.2665,.1388;2.0572,-.6582,-2.3928;2.1797,-1.1617,-1.5679;-1.18,1.8322,2.1502;2.8072,-.8599,-2.9556;-.609,-1.4696,-2.8496;.3106,-1.1542,-2.8567;1.5624,1.76,-.8816;1.7388,1.2892,-.0448;1.7686,1.1063,-1.5683;.0523,1.269,3.1778;-.194,.5576,3.7721;.7137,.8795,2.574;-2.2226,.542,-2.0492;-1.6531,-.172,-2.4238;-2.7362,.1184,-1.3494;-.9123,2.3268,-.8419;.0922,2.1174,-.8732;-1.4288,1.6235,-1.395;-2.6811,-.5856,.6787;-1.7502,-.853,.6402;-3.1489,-1.2841,1.1394; -1010.56045214 1107.84482874 -2118.40528088 -3608.12972166 1489.72444078 -2014.99452161 1004.43406947 2.00609934 61.000103809742 61.000103809742 122.000207619485 -64.261052234265 -5.531778404958 -69.792830639223 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-11.2498 -11.0374 -10.9399 -10.5041 -10.4615 -10.3619 -10.3119 -10.2235 -10.1469 2.0534 2.7557 3.1937 3.8812 4.1173 4.5652 5.4106 5.7569 6.2382 6.3090 7.0577 7.2987 7.4285 7.7379 8.2720 8.6723 9.0074 9.1704 9.3115 10.1044 10.2584 11.0135 12.2290 12.9244 13.8510 15.0007 20.2550 20.9634 22.1487 22.6357 22.9773 23.2153 23.4453 23.6851 23.9308 24.1739 24.7258 24.8150 25.0850 25.6072 25.6901 26.1187 26.2076 26.5218 26.6387 26.8933 27.1344 27.5591 27.6704 27.9479 28.5229 28.8207 29.2179 29.4550 29.9776 30.1526 30.3472 30.9446 31.2391 31.5283 31.7763 31.9087 32.2394 32.4158 32.8414 33.0557 33.4114 33.6490 33.9264 33.9884 34.0300 34.5122 35.2554 35.3418 35.6760 35.9383 36.2928 36.4555 36.8640 36.9185 37.5576 37.9146 38.2293 39.3314 39.7135 40.2832 41.2031 41.8826 45.2965 45.9911 46.1296 46.7623 46.8507 47.0681 47.3010 47.5766 47.6369 47.7035 47.8129 47.8610 47.9230 48.0320 48.0972 48.1633 48.2748 48.2939 48.3887 48.4394 48.5846 48.6862 48.8194 48.9708 49.0466 49.3723 49.4915 50.1202 50.2588 50.8635 51.4218 51.7062 52.3052 52.6039 52.9029 53.2649 53.3257 53.9678 54.1980 54.7408 56.1564 56.3863 62.2154 65.7951 66.0673 66.6183 67.5333 67.8470 68.1264 68.4242 69.0179 69.4072 69.5722 71.1363 72.1863 73.3514 73.4512 73.7796 74.0529 74.2148 74.6356 74.9785 75.4722 78.2912 79.1955 84.2219 87.8632 88.8744 89.2028 270.4112 688.1499 689.0299 690.5249 691.1277 693.1222 694.6706 695.2469 695.4098 698.2322 889.9470 891.5885 899.3180 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.716709 -0.366289 -0.409734 -0.420018 -0.757583 0.446760 0.446223 0.428047 -0.897316 0.493948 -0.870780 0.475617 0.467679 0.440309 -0.855407 0.455397 -0.886739 0.469633 0.451821 -0.866183 0.426031 0.471045 -0.886326 0.466913 0.442940 -0.899179 0.495068 0.491981 -0.871225 0.464605 0.436053 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 O H O H H H O H O H H O H H O H H O H H O H H 4.2833 9.3663 9.4097 9.4200 8.7576 0.5532 0.5538 0.5720 8.8973 0.5061 8.8708 0.5244 0.5323 0.5597 8.8554 0.5446 8.8867 0.5304 0.5482 8.8662 0.5740 0.5290 8.8863 0.5331 0.5571 8.8992 0.5049 0.5080 8.8712 0.5354 0.5639 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7167 -0.3663 -0.4097 -0.4200 -0.7576 0.4468 0.4462 0.4280 -0.8973 0.4939 -0.8708 0.4756 0.4677 0.4403 -0.8554 0.4554 -0.8867 0.4696 0.4518 -0.8662 0.4260 0.4710 -0.8863 0.4669 0.4429 -0.8992 0.4951 0.4920 -0.8712 0.4646 0.4361 3.6315 1.0484 1.0035 0.9872 1.8840 0.7782 0.8152 0.8024 1.6711 0.7816 1.6920 0.7879 0.8082 0.7893 1.6880 0.8093 1.6866 0.7971 0.8102 1.6753 0.8001 0.7969 1.6786 0.8083 0.8096 1.6750 0.7840 0.7852 1.6734 0.7989 0.7930 3.6315 1.0484 1.0035 0.9872 1.8840 0.7782 0.8152 0.8024 1.6711 0.7816 1.6920 0.7879 0.8082 0.7893 1.6880 0.8093 1.6866 0.7971 0.8102 1.6753 0.8001 0.7969 1.6786 0.8083 0.8096 1.6750 0.7840 0.7852 1.6734 0.7989 0.7930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0144 0.8513 0.8322 0.8277 0.1135 0.7704 0.1154 0.1256 0.7159 0.7917 0.2570 0.6450 0.5227 0.6658 0.7868 0.1076 0.1615 0.7016 0.1596 0.6774 0.7152 0.2335 0.7987 0.6654 0.6471 0.7429 0.2413 0.5465 0.5408 0.6920 0.7913 0 1 0 2 0 3 0 4 2 11 4 5 4 17 4 21 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 12 19 14 15 14 23 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013648136 -1010.462324242182 -8.84696 9.37790 0.53095 11.19461 -12.44270 -1.24809 -6.96983 7.12329 0.15347 1.36499 3.46952 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2003,-1.1859,.9399;.9146,-2.0074,2.0079;2.1004,-1.8344,.0546;.0137,-.9083,.2174;1.7557,.1028,1.3578;2.6199,-.0103,1.763;-2.3701,1.2121,1.3643;-.6342,-2.0907,-2.1178;-1.8552,2.0293,1.4567;-1.2664,2.267,.1386;2.0566,-.6591,-2.3933;2.181,-1.16,-1.5672;-1.18,1.8327,2.1503;2.8074,-.8594,-2.9557;-.6092,-1.4697,-2.8497;.3104,-1.1542,-2.8571;1.5625,1.7597,-.8816;1.7393,1.289,-.0449;1.7685,1.106,-1.5684;.0524,1.269,3.1777;-.1945,.5576,3.7718;.7139,.8793,2.5742;-2.2225,.5418,-2.049;-1.6536,-.1725,-2.424;-2.7363,.1183,-1.3493;-.9122,2.3268,-.842;.0924,2.1176,-.8728;-1.4285,1.6233,-1.395;-2.681,-.5852,.6794;-1.7503,-.853,.64;-3.1489,-1.2843,1.1392; 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 1107.8540275914 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.903e-02 Time for diagonalization 0.014 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 0.023 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2003,-1.1859,.9399;.9146,-2.0074,2.0079;2.1004,-1.8344,.0546;.0137,-.9083,.2174;1.7557,.1028,1.3578;2.6199,-.0103,1.763;-2.3701,1.2121,1.3643;-.6342,-2.0907,-2.1178;-1.8552,2.0293,1.4567;-1.2664,2.267,.1386;2.0566,-.6591,-2.3933;2.181,-1.16,-1.5672;-1.18,1.8327,2.1503;2.8074,-.8594,-2.9557;-.6092,-1.4697,-2.8497;.3104,-1.1542,-2.8571;1.5625,1.7597,-.8816;1.7393,1.289,-.0449;1.7685,1.106,-1.5684;.0524,1.269,3.1777;-.1945,.5576,3.7718;.7139,.8793,2.5742;-2.2225,.5418,-2.049;-1.6536,-.1725,-2.424;-2.7363,.1183,-1.3493;-.9122,2.3268,-.842;.0924,2.1176,-.8728;-1.4285,1.6233,-1.395;-2.681,-.5852,.6794;-1.7503,-.853,.64;-3.1489,-1.2843,1.1392; -1010.56046198 1107.85402759 -2118.41448957 -3608.15086128 1489.73637171 -2014.99453655 1004.43407457 2.00609934 61.000104374570 61.000104374570 122.000208749139 -64.261026464920 -5.531780297720 -69.792806762641 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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H H O H H O H H O H H O H H 4.2833 9.3663 9.4097 9.4200 8.7576 0.5533 0.5538 0.5719 8.8974 0.5060 8.8708 0.5244 0.5323 0.5597 8.8555 0.5445 8.8867 0.5304 0.5482 8.8662 0.5740 0.5289 8.8863 0.5331 0.5571 8.8992 0.5049 0.5080 8.8712 0.5354 0.5640 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7167 -0.3663 -0.4097 -0.4200 -0.7576 0.4467 0.4462 0.4281 -0.8974 0.4940 -0.8708 0.4756 0.4677 0.4403 -0.8555 0.4555 -0.8867 0.4696 0.4518 -0.8662 0.4260 0.4711 -0.8863 0.4669 0.4429 -0.8992 0.4951 0.4920 -0.8712 0.4646 0.4360 3.6315 1.0484 1.0035 0.9872 1.8840 0.7782 0.8152 0.8024 1.6710 0.7816 1.6920 0.7879 0.8082 0.7894 1.6880 0.8092 1.6866 0.7971 0.8102 1.6753 0.8001 0.7968 1.6786 0.8083 0.8096 1.6751 0.7840 0.7852 1.6734 0.7989 0.7930 3.6315 1.0484 1.0035 0.9872 1.8840 0.7782 0.8152 0.8024 1.6710 0.7816 1.6920 0.7879 0.8082 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28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2002,-1.186,.9398;.9147,-2.0078,2.0075;2.1004,-1.8342,.0543;.0136,-.9084,.2175;1.7556,.1026,1.358;2.6198,-.0105,1.7632;-2.3698,1.2121,1.364;-.6342,-2.0911,-2.1181;-1.8554,2.0296,1.4568;-1.2663,2.2668,.1388;2.057,-.6583,-2.3931;2.1806,-1.1603,-1.5675;-1.1797,1.833,2.15;2.8068,-.8601,-2.9562;-.6091,-1.4693,-2.8493;.3109,-1.1552,-2.8576;1.5625,1.7599,-.8814;1.7387,1.2891,-.0446;1.7688,1.1062,-1.5681;.0523,1.2691,3.178;-.1943,.5573,3.7717;.7133,.8799,2.5736;-2.2227,.5418,-2.049;-1.6528,-.1718,-2.4239;-2.7356,.1177,-1.349;-.9123,2.3268,-.8419;.0923,2.1177,-.873;-1.4286,1.6232,-1.3949;-2.6813,-.5853,.6793;-1.7503,-.8524,.6405;-3.1487,-1.2843,1.1396; 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 1107.8466998036 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.903e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.032 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 H H O H O H H O H H O H H O H H O H H 4.2833 9.3663 9.4098 9.4200 8.7576 0.5532 0.5538 0.5719 8.8973 0.5060 8.8708 0.5244 0.5323 0.5597 8.8555 0.5446 8.8867 0.5304 0.5482 8.8662 0.5740 0.5290 8.8864 0.5331 0.5571 8.8992 0.5049 0.5080 8.8712 0.5354 0.5639 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7167 -0.3663 -0.4098 -0.4200 -0.7576 0.4468 0.4462 0.4281 -0.8973 0.4940 -0.8708 0.4756 0.4677 0.4403 -0.8555 0.4554 -0.8867 0.4696 0.4518 -0.8662 0.4260 0.4710 -0.8864 0.4669 0.4429 -0.8992 0.4951 0.4920 -0.8712 0.4646 0.4361 3.6315 1.0485 1.0035 0.9872 1.8840 0.7782 0.8152 0.8024 1.6711 0.7816 1.6920 0.7879 0.8082 0.7894 1.6880 0.8092 1.6866 0.7971 0.8102 1.6753 0.8001 0.7969 1.6786 0.8082 0.8096 1.6750 0.7840 0.7852 1.6735 0.7989 0.7930 3.6315 1.0485 1.0035 0.9872 1.8840 0.7782 0.8152 0.8024 1.6711 0.7816 1.6920 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23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2003,-1.1861,.9395;.9149,-2.0082,2.0071;2.1004,-1.8341,.0539;.0135,-.9084,.2175;1.7555,.1024,1.3582;2.6197,-.0107,1.7633;-2.3702,1.2126,1.3638;-.6338,-2.0909,-2.1179;-1.8554,2.0299,1.4567;-1.2662,2.2665,.1387;2.0568,-.6583,-2.3934;2.1804,-1.1604,-1.5678;-1.1798,1.8328,2.1498;2.8072,-.8593,-2.956;-.6089,-1.4701,-2.8499;.3105,-1.1541,-2.8572;1.5626,1.7599,-.8814;1.7387,1.2892,-.0445;1.7687,1.1061,-1.568;.0522,1.2692,3.1778;-.1944,.5581,3.7723;.7132,.8794,2.5738;-2.2224,.5415,-2.0491;-1.6528,-.1724,-2.4236;-2.736,.118,-1.3493;-.9122,2.3266,-.842;.0924,2.1175,-.8729;-1.4283,1.6228,-1.3949;-2.6812,-.5851,.6798;-1.7504,-.8526,.6405;-3.1488,-1.2839,1.1402; 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 1107.8310104133 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.903e-02 Time for diagonalization 0.015 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 0.026 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2003,-1.1861,.9395;.9149,-2.0082,2.0071;2.1004,-1.8341,.0539;.0135,-.9084,.2175;1.7555,.1024,1.3582;2.6197,-.0107,1.7633;-2.3702,1.2126,1.3638;-.6338,-2.0909,-2.1179;-1.8554,2.0299,1.4567;-1.2662,2.2665,.1387;2.0568,-.6583,-2.3934;2.1804,-1.1604,-1.5678;-1.1798,1.8328,2.1498;2.8072,-.8593,-2.956;-.6089,-1.4701,-2.8499;.3105,-1.1541,-2.8572;1.5626,1.7599,-.8814;1.7387,1.2892,-.0445;1.7687,1.1061,-1.568;.0522,1.2692,3.1778;-.1944,.5581,3.7723;.7132,.8794,2.5738;-2.2224,.5415,-2.0491;-1.6528,-.1724,-2.4236;-2.736,.118,-1.3493;-.9122,2.3266,-.842;.0924,2.1175,-.8729;-1.4283,1.6228,-1.3949;-2.6812,-.5851,.6798;-1.7504,-.8526,.6405;-3.1488,-1.2839,1.1402; -1010.56045330 1107.83101041 -2118.39146372 -3608.09959436 1489.70813065 -2014.99448667 1004.43403337 2.00609938 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-11.9558 -11.5646 -11.2505 -11.0379 -10.9402 -10.5057 -10.4627 -10.3622 -10.3125 -10.2244 -10.1475 2.0528 2.7553 3.1930 3.8809 4.1170 4.5637 5.4082 5.7569 6.2375 6.3093 7.0574 7.2976 7.4276 7.7375 8.2706 8.6722 9.0069 9.1706 9.3119 10.1020 10.2572 11.0144 12.2286 12.9240 13.8495 15.0004 20.2545 20.9625 22.1491 22.6352 22.9757 23.2143 23.4454 23.6841 23.9306 24.1737 24.7238 24.8149 25.0840 25.6060 25.6898 26.1181 26.2064 26.5210 26.6385 26.8911 27.1339 27.5583 27.6694 27.9469 28.5222 28.8207 29.2164 29.4525 29.9793 30.1522 30.3472 30.9434 31.2386 31.5282 31.7742 31.9092 32.2370 32.4148 32.8400 33.0550 33.4099 33.6490 33.9253 33.9889 34.0303 34.5120 35.2541 35.3420 35.6752 35.9381 36.2931 36.4546 36.8632 36.9178 37.5573 37.9141 38.2303 39.3301 39.7144 40.2813 41.2033 41.8841 45.2964 45.9915 46.1291 46.7613 46.8492 47.0681 47.3011 47.5768 47.6360 47.7031 47.8118 47.8600 47.9228 48.0300 48.0960 48.1626 48.2736 48.2931 48.3886 48.4387 48.5841 48.6852 48.8189 48.9708 49.0454 49.3700 49.4891 50.1197 50.2575 50.8631 51.4206 51.7031 52.3051 52.6040 52.9025 53.2644 53.3250 53.9692 54.1969 54.7407 56.1567 56.3871 62.2161 65.7945 66.0675 66.6178 67.5325 67.8469 68.1256 68.4229 69.0198 69.4083 69.5702 71.1362 72.1862 73.3532 73.4517 73.7778 74.0495 74.2173 74.6401 74.9788 75.4713 78.2874 79.1933 84.2215 87.8625 88.8733 89.2030 270.4110 688.1508 689.0296 690.5269 691.1266 693.1246 694.6710 695.2455 695.4104 698.2311 889.9450 891.5880 899.3172 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.716708 -0.366257 -0.409760 -0.420013 -0.757573 0.446769 0.446230 0.428063 -0.897307 0.493941 -0.870817 0.475631 0.467667 0.440309 -0.855425 0.455423 -0.886708 0.469614 0.451803 -0.866204 0.426022 0.471044 -0.886307 0.466912 0.442932 -0.899180 0.495071 0.491977 -0.871226 0.464598 0.436064 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 O H O H H H O H O H H O H H O H H O H H O H H 4.2833 9.3663 9.4098 9.4200 8.7576 0.5532 0.5538 0.5719 8.8973 0.5061 8.8708 0.5244 0.5323 0.5597 8.8554 0.5446 8.8867 0.5304 0.5482 8.8662 0.5740 0.5290 8.8863 0.5331 0.5571 8.8992 0.5049 0.5080 8.8712 0.5354 0.5639 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7167 -0.3663 -0.4098 -0.4200 -0.7576 0.4468 0.4462 0.4281 -0.8973 0.4939 -0.8708 0.4756 0.4677 0.4403 -0.8554 0.4554 -0.8867 0.4696 0.4518 -0.8662 0.4260 0.4710 -0.8863 0.4669 0.4429 -0.8992 0.4951 0.4920 -0.8712 0.4646 0.4361 3.6315 1.0485 1.0035 0.9872 1.8841 0.7782 0.8152 0.8024 1.6711 0.7816 1.6920 0.7879 0.8082 0.7893 1.6880 0.8093 1.6867 0.7971 0.8102 1.6753 0.8001 0.7969 1.6786 0.8083 0.8096 1.6750 0.7840 0.7852 1.6734 0.7989 0.7930 3.6315 1.0485 1.0035 0.9872 1.8841 0.7782 0.8152 0.8024 1.6711 0.7816 1.6920 0.7879 0.8082 0.7893 1.6880 0.8093 1.6867 0.7971 0.8102 1.6753 0.8001 0.7969 1.6786 0.8083 0.8096 1.6750 0.7840 0.7852 1.6734 0.7989 0.7930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0145 0.8511 0.8322 0.8278 0.1135 0.7704 0.1153 0.1256 0.7159 0.7917 0.2571 0.6450 0.5226 0.6657 0.7868 0.1076 0.1615 0.7016 0.1596 0.6775 0.7152 0.2335 0.7987 0.6654 0.6471 0.7430 0.2414 0.5465 0.5408 0.6920 0.7913 0 1 0 2 0 3 0 4 2 11 4 5 4 17 4 21 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 12 19 14 15 14 23 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013648015 -1010.462328208779 -8.84484 9.37714 0.53230 11.19721 -12.44383 -1.24662 -6.96464 7.11914 0.15450 1.36429 3.46774 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2003,-1.1861,.9395;.9149,-2.0082,2.0071;2.1004,-1.8341,.0539;.0135,-.9084,.2175;1.7555,.1024,1.3582;2.6197,-.0107,1.7633;-2.3702,1.2126,1.3638;-.6338,-2.0909,-2.1179;-1.8554,2.0299,1.4567;-1.2662,2.2665,.1387;2.0568,-.6583,-2.3934;2.1804,-1.1604,-1.5678;-1.1798,1.8328,2.1498;2.8072,-.8593,-2.956;-.6089,-1.4701,-2.8499;.3105,-1.1541,-2.8572;1.5626,1.7599,-.8814;1.7387,1.2892,-.0445;1.7687,1.1061,-1.568;.0522,1.2692,3.1778;-.1944,.5581,3.7723;.7132,.8794,2.5738;-2.2224,.5415,-2.0491;-1.6528,-.1724,-2.4236;-2.736,.118,-1.3493;-.9122,2.3266,-.842;.0924,2.1175,-.8729;-1.4283,1.6228,-1.3949;-2.6812,-.5851,.6798;-1.7504,-.8526,.6405;-3.1488,-1.2839,1.1402; 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 1107.8310104133 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.903e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 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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