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:-.1134,-1.9977,-.4247;-1.0444,-2.8578,-.9299;-.3203,-1.786,.9447;1.2001,-2.4254,-.6335;-.2506,-.6757,-1.1589;-1.1627,-.2566,-1.1073;.4845,.055,-1.0156;-2.2465,1.7408,.8043;-1.345,2.3382,-3.3353;2.2718,-2.4723,2.2343;1.4306,1.128,-.8095;.9688,1.9867,-.729;-2.5217,.5699,-1.0548;-2.4135,1.3152,-1.703;1.9182,.9846,.0273;-3.297,.0658,-1.3122;-1.8897,2.6069,-2.5917;-1.2762,3.0342,-1.9567;-1.6533,2.3312,1.2836;-1.1059,1.7423,1.8598;2.831,-2.062,1.5696;2.4068,-2.2972,.7287;-.2033,3.3236,-.5749;-.7735,3.0033,.1984;.065,4.2225,-.374;2.542,.5586,1.6327;2.7009,-.4224,1.6385;3.349,.9669,1.952;-.1202,.6195,2.6484;.8197,.7327,2.4363;-.3447,-.2421,2.2807; 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 1083.5749913618 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 1.941e-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 0.019 sec Total time needed 0.035 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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:-.1134,-1.9977,-.4247;-1.0444,-2.8578,-.9299;-.3203,-1.786,.9447;1.2001,-2.4254,-.6335;-.2506,-.6757,-1.1589;-1.1627,-.2566,-1.1073;.4845,.055,-1.0156;-2.2465,1.7408,.8043;-1.345,2.3382,-3.3353;2.2718,-2.4723,2.2343;1.4306,1.128,-.8095;.9688,1.9867,-.729;-2.5217,.5699,-1.0548;-2.4135,1.3152,-1.703;1.9182,.9846,.0273;-3.297,.0658,-1.3122;-1.8897,2.6069,-2.5917;-1.2762,3.0342,-1.9567;-1.6533,2.3312,1.2836;-1.1059,1.7423,1.8598;2.831,-2.062,1.5696;2.4068,-2.2972,.7287;-.2033,3.3236,-.5749;-.7735,3.0033,.1984;.065,4.2225,-.374;2.542,.5586,1.6327;2.7009,-.4224,1.6385;3.349,.9669,1.952;-.1202,.6195,2.6484;.8197,.7327,2.4363;-.3447,-.2421,2.2807; -1010.55690030 1083.57499136 -2094.13189167 -3559.85071730 1465.71882564 -2015.00479220 1004.44789189 2.00608196 60.999961014684 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-11.1841 -11.0153 -10.8280 -10.8019 -10.6801 -10.5919 -10.3832 -10.2263 -9.9509 2.1095 2.7376 3.4197 3.8915 3.9207 4.5529 5.2922 5.7264 6.3780 6.6282 7.2710 7.4496 7.5612 8.0371 8.4717 8.6839 8.9089 9.0614 9.2259 9.7079 9.9457 10.8212 11.3178 13.0731 14.3172 15.2152 21.0681 22.0509 22.3410 22.7225 22.8146 22.9584 23.1532 23.7286 24.1804 24.3009 24.4522 24.6945 25.2717 25.4147 25.6753 25.9268 26.3652 26.5197 26.6867 27.1785 27.3872 27.4802 28.1582 28.6534 28.9317 29.0598 29.7690 29.8720 30.3374 30.6349 31.0562 31.3008 31.5187 31.7059 31.7497 31.9103 32.1707 32.3706 32.4561 32.7581 33.1114 33.4092 33.4775 34.0245 34.1400 34.3459 34.8003 35.2810 35.5425 35.6835 35.8919 36.4237 36.8923 37.3228 37.4500 37.6845 37.8537 38.3771 40.6125 41.2747 41.9425 42.2601 45.5318 46.0344 46.1820 46.6957 47.3467 47.3670 47.5684 47.5828 47.6681 47.7161 47.8530 47.8993 47.9237 48.0388 48.0922 48.1323 48.1863 48.2401 48.3225 48.4784 48.4988 48.6682 48.7168 48.9326 49.1156 49.2013 49.4949 49.8719 50.1197 51.1265 51.2276 52.3285 52.4182 52.4748 52.7668 53.0482 53.2803 53.3818 54.2133 54.4687 55.6065 56.9055 59.8821 66.2929 67.1107 67.2610 67.4483 67.9505 68.6484 68.9589 69.2805 69.5508 69.8769 69.9118 70.9087 72.8367 73.7996 73.9435 74.2148 74.4672 75.4852 75.6606 75.8180 76.9620 80.2493 81.9655 88.4446 89.3009 89.7918 270.6073 687.3776 688.2676 690.0078 692.2436 694.0060 694.3895 695.4654 696.2038 698.2025 890.4405 891.8740 899.8311 -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 0.741189 -0.348161 -0.402236 -0.391528 -0.811133 0.509128 0.515492 0.437642 0.429783 0.437048 -0.912094 0.457609 -0.883770 0.469131 0.463391 0.445544 -0.860767 0.459541 -0.892299 0.466149 -0.854411 0.477044 -0.894428 0.473344 0.435914 -0.885132 0.471497 0.436261 -0.881055 0.446706 0.444602 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 4.2588 9.3482 9.4022 9.3915 8.8111 0.4909 0.4845 0.5624 0.5702 0.5630 8.9121 0.5424 8.8838 0.5309 0.5366 0.5545 8.8608 0.5405 8.8923 0.5339 8.8544 0.5230 8.8944 0.5267 0.5641 8.8851 0.5285 0.5637 8.8811 0.5533 0.5554 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 0.7412 -0.3482 -0.4022 -0.3915 -0.8111 0.5091 0.5155 0.4376 0.4298 0.4370 -0.9121 0.4576 -0.8838 0.4691 0.4634 0.4455 -0.8608 0.4595 -0.8923 0.4661 -0.8544 0.4770 -0.8944 0.4733 0.4359 -0.8851 0.4715 0.4363 -0.8811 0.4467 0.4446 3.6003 1.0666 1.0057 1.0228 1.8203 0.7654 0.7558 0.8113 0.7965 0.7919 1.6537 0.8139 1.6860 0.8037 0.8086 0.7851 1.6809 0.8087 1.6623 0.8092 1.7032 0.7871 1.6780 0.7996 0.7928 1.6832 0.8022 0.7922 1.6657 0.8171 0.8090 3.6003 1.0666 1.0057 1.0228 1.8203 0.7654 0.7558 0.8113 0.7965 0.7919 1.6537 0.8139 1.6860 0.8037 0.8086 0.7851 1.6809 0.8087 1.6623 0.8092 1.7032 0.7871 1.6780 0.7996 0.7928 1.6832 0.8022 0.7922 1.6657 0.8171 0.8090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0344 0.8998 0.8872 0.7134 0.5631 0.4909 0.1910 0.2569 0.7534 0.7963 0.7894 0.6736 0.6682 0.1351 0.6186 0.7812 0.1816 0.1357 0.6714 0.1371 0.6434 0.2206 0.1657 0.6891 0.1818 0.5749 0.7886 0.6177 0.7892 0.1027 0.7132 0.7435 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 22 12 13 12 15 13 16 14 25 16 17 17 22 18 19 18 23 19 28 20 21 20 26 22 23 22 24 25 26 25 27 25 29 28 29 28 30 -0.013338055 -1010.459956317668 1.23797 -0.76806 0.46991 23.94771 -22.05179 1.89592 3.29017 -3.34421 -0.05405 1.95403 4.96675 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:-.1123,-1.9983,-.4238;-1.0426,-2.8596,-.9278;-.3165,-1.786,.9465;1.2009,-2.4256,-.6357;-.2511,-.6766,-1.1586;-1.1632,-.2577,-1.1075;.4833,.0546,-1.0146;-2.2474,1.742,.8022;-1.3491,2.3433,-3.3384;2.27,-2.472,2.2357;1.4303,1.1276,-.8111;.9687,1.9863,-.7289;-2.5226,.5702,-1.0556;-2.414,1.3153,-1.7042;1.9188,.9834,.025;-3.2975,.0656,-1.313;-1.8916,2.6077,-2.5921;-1.2779,3.035,-1.9579;-1.6539,2.3314,1.2823;-1.1088,1.7416,1.8595;2.8301,-2.0621,1.5718;2.4078,-2.2981,.7301;-.2053,3.3261,-.5754;-.7596,2.9991,.2069;.0655,4.2242,-.3742;2.541,.5582,1.6324;2.7011,-.4228,1.6384;3.347,.9685,1.9518;-.1205,.6186,2.6492;.8192,.733,2.437;-.3435,-.2422,2.2788; 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 1083.4152534556 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 1.941e-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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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:-.1109,-1.9995,-.423;-1.0408,-2.8623,-.9248;-.3118,-1.7857,.9481;1.2021,-2.4262,-.6378;-.2519,-.6782,-1.1587;-1.1639,-.2595,-1.1081;.482,.0535,-1.0152;-2.2472,1.7429,.8034;-1.3534,2.3504,-3.3411;2.2677,-2.4715,2.2374;1.4307,1.1255,-.8127;.9708,1.9849,-.7309;-2.5235,.5703,-1.0571;-2.4145,1.3161,-1.705;1.9193,.9815,.0233;-3.2985,.0661,-1.3148;-1.8926,2.6099,-2.5911;-1.2781,3.0359,-1.9573;-1.6523,2.3316,1.2825;-1.1066,1.7418,1.8583;2.8295,-2.0623,1.5745;2.4095,-2.2992,.732;-.2018,3.3265,-.5726;-.7694,3.0038,.2017;.0671,4.2254,-.3725;2.5406,.5577,1.632;2.7007,-.4234,1.6402;3.3455,.9699,1.9517;-.1199,.6167,2.6503;.8198,.7315,2.4388;-.3418,-.2433,2.2772; 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 1083.2556842682 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 1.942e-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 0.014 sec Total time needed 0.035 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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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 4.2581 9.3477 9.4030 9.3915 8.8110 0.4910 0.4846 0.5623 0.5700 0.5627 8.9116 0.5426 8.8839 0.5307 0.5367 0.5546 8.8609 0.5405 8.8920 0.5340 8.8542 0.5231 8.8946 0.5266 0.5643 8.8852 0.5284 0.5638 8.8812 0.5536 0.5556 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 0.7419 -0.3477 -0.4030 -0.3915 -0.8110 0.5090 0.5154 0.4377 0.4300 0.4373 -0.9116 0.4574 -0.8839 0.4693 0.4633 0.4454 -0.8609 0.4595 -0.8920 0.4660 -0.8542 0.4769 -0.8946 0.4734 0.4357 -0.8852 0.4716 0.4362 -0.8812 0.4464 0.4444 3.5993 1.0673 1.0051 1.0226 1.8205 0.7657 0.7558 0.8112 0.7963 0.7918 1.6544 0.8140 1.6857 0.8035 0.8086 0.7852 1.6805 0.8088 1.6625 0.8094 1.7036 0.7871 1.6773 0.7995 0.7930 1.6830 0.8020 0.7922 1.6655 0.8174 0.8093 3.5993 1.0673 1.0051 1.0226 1.8205 0.7657 0.7558 0.8112 0.7963 0.7918 1.6544 0.8140 1.6857 0.8035 0.8086 0.7852 1.6805 0.8088 1.6625 0.8094 1.7036 0.7871 1.6773 0.7995 0.7930 1.6830 0.8020 0.7922 1.6655 0.8174 0.8093 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0351 0.8980 0.8879 0.7129 0.5637 0.4911 0.1907 0.2568 0.7535 0.7961 0.7892 0.6743 0.6685 0.1347 0.6187 0.7813 0.1812 0.1355 0.6719 0.1367 0.6439 0.2203 0.1655 0.6898 0.1817 0.5750 0.7888 0.6175 0.7892 0.1028 0.7136 0.7433 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 22 12 13 12 15 13 16 14 25 16 17 17 22 18 19 18 23 19 28 20 21 20 26 22 23 22 24 25 26 25 27 25 29 28 29 28 30 -0.013328443 -1010.459982813883 1.20161 -0.73808 0.46352 23.97072 -22.06893 1.90179 3.26945 -3.33756 -0.06811 1.95865 4.97849 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:-.1088,-2.0013,-.4226;-1.0387,-2.8655,-.9217;-.3077,-1.7857,.9487;1.2041,-2.4272,-.6385;-.2526,-.6805,-1.159;-1.1644,-.2619,-1.1091;.481,.0518,-1.0171;-2.2467,1.7432,.8022;-1.3596,2.3587,-3.3438;2.2645,-2.4699,2.2397;1.4302,1.1238,-.814;.9712,1.9837,-.7323;-2.524,.5706,-1.0588;-2.4143,1.3162,-1.7067;1.9183,.9798,.0223;-3.2996,.0672,-1.3162;-1.8957,2.6135,-2.5899;-1.2798,3.0388,-1.9572;-1.6519,2.3316,1.2817;-1.1076,1.7419,1.8587;2.8294,-2.0628,1.5782;2.4121,-2.3,.7346;-.201,3.3278,-.5724;-.7658,3.0037,.2033;.0691,4.2263,-.3719;2.5403,.5573,1.6315;2.7007,-.4237,1.6411;3.3444,.9708,1.9513;-.12,.6157,2.6507;.8196,.7313,2.4389;-.3405,-.2445,2.2769; 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 1083.0513559402 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 1.944e-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 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:-.1088,-2.0013,-.4226;-1.0387,-2.8655,-.9217;-.3077,-1.7857,.9487;1.2041,-2.4272,-.6385;-.2526,-.6805,-1.159;-1.1644,-.2619,-1.1091;.481,.0518,-1.0171;-2.2467,1.7432,.8022;-1.3596,2.3587,-3.3438;2.2645,-2.4699,2.2397;1.4302,1.1238,-.814;.9712,1.9837,-.7323;-2.524,.5706,-1.0588;-2.4143,1.3162,-1.7067;1.9183,.9798,.0223;-3.2996,.0672,-1.3162;-1.8957,2.6135,-2.5899;-1.2798,3.0388,-1.9572;-1.6519,2.3316,1.2817;-1.1076,1.7419,1.8587;2.8294,-2.0628,1.5782;2.4121,-2.3,.7346;-.201,3.3278,-.5724;-.7658,3.0037,.2033;.0691,4.2263,-.3719;2.5403,.5573,1.6315;2.7007,-.4237,1.6411;3.3444,.9708,1.9513;-.12,.6157,2.6507;.8196,.7313,2.4389;-.3405,-.2445,2.2769; -1010.55680034 1083.05135594 -2093.60815628 -3558.81404898 1465.20589271 -2015.00165308 1004.44485275 2.00608490 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-11.5578 -11.3104 -11.1871 -11.0116 -10.8158 -10.7952 -10.6834 -10.5950 -10.3878 -10.2249 -9.9457 2.1130 2.7400 3.4242 3.8916 3.9231 4.5615 5.2831 5.7289 6.3691 6.6109 7.2682 7.4439 7.5618 8.0360 8.4634 8.6822 8.9149 9.0452 9.2194 9.6986 9.9432 10.8114 11.3099 13.0665 14.3166 15.2103 21.0778 22.0664 22.3615 22.7415 22.8270 22.9642 23.1637 23.7294 24.1765 24.3004 24.4501 24.6971 25.2841 25.4292 25.6823 25.9221 26.3643 26.5226 26.6798 27.1644 27.3875 27.4786 28.1455 28.6669 28.9383 29.0773 29.7687 29.8610 30.3309 30.6333 31.0453 31.2953 31.5217 31.7025 31.7446 31.9285 32.1721 32.3685 32.4649 32.7450 33.1046 33.4064 33.4746 34.0191 34.1349 34.3373 34.8005 35.2672 35.5422 35.6784 35.9218 36.4113 36.8899 37.3216 37.4512 37.6741 37.8245 38.3638 40.6031 41.2670 41.9399 42.2811 45.5225 46.0011 46.2085 46.6934 47.3447 47.3690 47.5686 47.5923 47.6826 47.7224 47.8508 47.8969 47.9420 48.0346 48.0910 48.1251 48.1821 48.2334 48.3154 48.4740 48.4957 48.6776 48.7179 48.9315 49.0993 49.1922 49.4967 49.8707 50.1209 51.1137 51.2255 52.3248 52.4287 52.4946 52.7734 53.0496 53.2877 53.3873 54.2180 54.4846 55.6079 56.9090 59.8551 66.2644 67.1239 67.2058 67.4559 67.9470 68.6470 68.9666 69.2736 69.5461 69.8717 69.8925 70.8580 72.8061 73.7501 73.9225 74.2084 74.4386 75.4527 75.6449 75.7991 76.9615 80.2047 81.9525 88.4199 89.3150 89.7670 270.5757 687.3669 688.2416 689.9977 692.2436 693.9832 694.3781 695.4438 696.1840 698.1767 890.4127 891.8763 899.8268 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 0.742052 -0.347603 -0.403213 -0.391420 -0.810985 0.508969 0.515475 0.437785 0.430026 0.437374 -0.911440 0.457293 -0.883867 0.469311 0.463327 0.445290 -0.860982 0.459549 -0.892032 0.465955 -0.853967 0.476826 -0.894577 0.473313 0.435568 -0.885224 0.471637 0.436138 -0.881190 0.446231 0.444380 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 4.2579 9.3476 9.4032 9.3914 8.8110 0.4910 0.4845 0.5622 0.5700 0.5626 8.9114 0.5427 8.8839 0.5307 0.5367 0.5547 8.8610 0.5405 8.8920 0.5340 8.8540 0.5232 8.8946 0.5267 0.5644 8.8852 0.5284 0.5639 8.8812 0.5538 0.5556 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 0.7421 -0.3476 -0.4032 -0.3914 -0.8110 0.5090 0.5155 0.4378 0.4300 0.4374 -0.9114 0.4573 -0.8839 0.4693 0.4633 0.4453 -0.8610 0.4595 -0.8920 0.4660 -0.8540 0.4768 -0.8946 0.4733 0.4356 -0.8852 0.4716 0.4361 -0.8812 0.4462 0.4444 3.5991 1.0676 1.0048 1.0228 1.8206 0.7657 0.7557 0.8112 0.7963 0.7917 1.6545 0.8142 1.6856 0.8035 0.8086 0.7853 1.6803 0.8088 1.6625 0.8094 1.7039 0.7871 1.6771 0.7995 0.7931 1.6830 0.8021 0.7923 1.6654 0.8175 0.8094 3.5991 1.0676 1.0048 1.0228 1.8206 0.7657 0.7557 0.8112 0.7963 0.7917 1.6545 0.8142 1.6856 0.8035 0.8086 0.7853 1.6803 0.8088 1.6625 0.8094 1.7039 0.7871 1.6771 0.7995 0.7931 1.6830 0.8021 0.7923 1.6654 0.8175 0.8094 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0353 0.8975 0.8885 0.7125 0.5639 0.4913 0.1906 0.2566 0.7535 0.7961 0.7890 0.6746 0.6686 0.1346 0.6189 0.7814 0.1810 0.1354 0.6720 0.1365 0.6441 0.2201 0.1652 0.6903 0.1817 0.5752 0.7889 0.6175 0.7892 0.1028 0.7137 0.7432 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 22 12 13 12 15 13 16 14 25 16 17 17 22 18 19 18 23 19 28 20 21 20 26 22 23 22 24 25 26 25 27 25 29 28 29 28 30 -0.013321921 -1010.459982613674 1.18012 -0.71825 0.46186 23.98800 -22.08317 1.90483 3.25822 -3.33343 -0.07522 1.96147 4.98566 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:-.1039,-2.0065,-.422;-1.0322,-2.874,-.9176;-.3004,-1.7885,.9496;1.2095,-2.4285,-.639;-.2528,-.6868,-1.1601;-1.1647,-.2689,-1.1121;.4793,.0467,-1.0186;-2.2448,1.7438,.7996;-1.3747,2.3791,-3.349;2.2563,-2.4656,2.2459;1.4285,1.1199,-.8176;.9709,1.9801,-.7355;-2.5235,.5696,-1.0639;-2.4158,1.3204,-1.7057;1.9164,.9756,.0188;-3.3024,.0709,-1.3207;-1.9038,2.6235,-2.5864;-1.2841,3.046,-1.9558;-1.6504,2.3317,1.2803;-1.1076,1.7419,1.8584;2.8292,-2.0636,1.5878;2.4187,-2.303,.7419;-.1983,3.3299,-.5729;-.7602,3.0043,.2042;.0745,4.2271,-.3708;2.5394,.557,1.6299;2.701,-.4237,1.6427;3.3421,.9729,1.9496;-.1199,.6141,2.6523;.8193,.7311,2.4389;-.3394,-.2455,2.2763; 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 1082.5247997938 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 1.947e-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 0.028 sec Total time needed 0.044 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 4.2580 9.3474 9.4036 9.3911 8.8109 0.4909 0.4845 0.5624 0.5699 0.5624 8.9111 0.5429 8.8840 0.5306 0.5368 0.5549 8.8611 0.5405 8.8919 0.5342 8.8535 0.5234 8.8943 0.5269 0.5646 8.8852 0.5284 0.5639 8.8810 0.5540 0.5558 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 0.7420 -0.3474 -0.4036 -0.3911 -0.8109 0.5091 0.5155 0.4376 0.4301 0.4376 -0.9111 0.4571 -0.8840 0.4694 0.4632 0.4451 -0.8611 0.4595 -0.8919 0.4658 -0.8535 0.4766 -0.8943 0.4731 0.4354 -0.8852 0.4716 0.4361 -0.8810 0.4460 0.4442 3.5992 1.0679 1.0042 1.0231 1.8209 0.7656 0.7557 0.8114 0.7963 0.7917 1.6547 0.8143 1.6851 0.8035 0.8086 0.7854 1.6799 0.8088 1.6624 0.8096 1.7045 0.7871 1.6771 0.7997 0.7932 1.6829 0.8021 0.7923 1.6656 0.8177 0.8096 3.5992 1.0679 1.0042 1.0231 1.8209 0.7656 0.7557 0.8114 0.7963 0.7917 1.6547 0.8143 1.6851 0.8035 0.8086 0.7854 1.6799 0.8088 1.6624 0.8096 1.7045 0.7871 1.6771 0.7997 0.7932 1.6829 0.8021 0.7923 1.6656 0.8177 0.8096 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0355 0.8968 0.8899 0.7118 0.5647 0.4917 0.1897 0.2561 0.7536 0.7961 0.7888 0.6750 0.6689 0.1343 0.6193 0.7816 0.1806 0.1352 0.6723 0.1362 0.6445 0.2197 0.1650 0.6914 0.1816 0.5758 0.7890 0.6176 0.7892 0.1028 0.7139 0.7434 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 22 12 13 12 15 13 16 14 25 16 17 17 22 18 19 18 23 19 28 20 21 20 26 22 23 22 24 25 26 25 27 25 29 28 29 28 30 -0.013306495 -1010.459970088312 1.12429 -0.67039 0.45391 24.04028 -22.12206 1.91823 3.24128 -3.32729 -0.08601 1.97308 5.01516 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:-.0975,-2.0137,-.421;-1.0229,-2.8863,-.9131;-.293,-1.793,.9505;1.2172,-2.4291,-.6385;-.2533,-.6961,-1.1623;-1.1652,-.279,-1.1169;.4772,.0391,-1.0238;-2.241,1.7428,.7957;-1.3989,2.4095,-3.3535;2.2445,-2.4589,2.2548;1.426,1.1139,-.8219;.9701,1.9751,-.7412;-2.5213,.5701,-1.069;-2.412,1.3198,-1.7112;1.9136,.9708,.0148;-3.3049,.0773,-1.3228;-1.9169,2.6408,-2.5789;-1.2895,3.0575,-1.9522;-1.6483,2.331,1.2779;-1.1071,1.7416,1.8578;2.8288,-2.0648,1.6016;2.4275,-2.3075,.7524;-.194,3.3312,-.5742;-.7548,3.0054,.2031;.0832,4.2265,-.369;2.5383,.5572,1.6273;2.7004,-.4232,1.6463;3.34,.9754,1.9465;-.1198,.6133,2.6531;.8191,.7307,2.4388;-.339,-.2465,2.2775; 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 1081.8900164036 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 1.953e-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 0.017 sec Total time needed 0.034 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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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:-.0977,-2.0139,-.4213;-1.0222,-2.8868,-.9149;-.2959,-1.7933,.9496;1.2176,-2.4289,-.6371;-.2524,-.6966,-1.1634;-1.164,-.2791,-1.1176;.4783,.0385,-1.0255;-2.2398,1.7419,.7947;-1.3984,2.4095,-3.3505;2.2439,-2.4583,2.2554;1.4263,1.1138,-.8216;.9696,1.9748,-.742;-2.5196,.5693,-1.069;-2.4132,1.3226,-1.7076;1.9138,.9715,.0152;-3.3041,.0778,-1.3227;-1.9179,2.6414,-2.578;-1.2915,3.0585,-1.9506;-1.648,2.3305,1.2776;-1.1068,1.7411,1.8576;2.8282,-2.0645,1.6026;2.4268,-2.3072,.7534;-.1942,3.3298,-.5755;-.7555,3.0047,.2015;.0842,4.2245,-.3697;2.5381,.5578,1.6277;2.7004,-.4224,1.6456;3.3408,.9753,1.946;-.1198,.6141,2.6522;.8191,.7311,2.4378;-.3398,-.2464,2.2789; 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 1081.9628137556 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 1.955e-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 0.030 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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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:-.0977,-2.0139,-.4213;-1.0222,-2.8868,-.9149;-.2959,-1.7933,.9496;1.2176,-2.4289,-.6371;-.2524,-.6966,-1.1634;-1.164,-.2791,-1.1176;.4783,.0385,-1.0255;-2.2398,1.7419,.7947;-1.3984,2.4095,-3.3505;2.2439,-2.4583,2.2554;1.4263,1.1138,-.8216;.9696,1.9748,-.742;-2.5196,.5693,-1.069;-2.4132,1.3226,-1.7076;1.9138,.9715,.0152;-3.3041,.0778,-1.3227;-1.9179,2.6414,-2.578;-1.2915,3.0585,-1.9506;-1.648,2.3305,1.2776;-1.1068,1.7411,1.8576;2.8282,-2.0645,1.6026;2.4268,-2.3072,.7534;-.1942,3.3298,-.5755;-.7555,3.0047,.2015;.0842,4.2245,-.3697;2.5381,.5578,1.6277;2.7004,-.4224,1.6456;3.3408,.9753,1.946;-.1198,.6141,2.6522;.8191,.7311,2.4378;-.3398,-.2464,2.2789; 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 1081.9628137556 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 1.955e-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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