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;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.1629,-1.2878,1.0941;2.4354,-1.8002,.9571;.612,-1.0384,-.2027;.3246,-2.1804,1.7564;1.1864,.0217,1.7833;1.5022,-.0827,2.6859;-.3532,.8616,1.776;-1.0106,-1.7415,-.4608;-1.2512,1.2394,1.6505;-1.335,1.7326,.4182;.5381,.1168,-3.0602;.8633,.9663,-2.7254;-1.8695,.4799,1.8113;.8609,-.5238,-2.4195;-1.9541,-1.9066,-.6291;-2.0298,-2.8369,-.8527;1.1304,2.4493,-1.4693;1.3989,3.3235,-1.7605;1.8144,2.1406,-.8052;2.8183,1.6038,.3113;2.2656,1.0766,.929;3.4771,.9833,-.0108;-2.0632,.4112,-2.281;-1.206,.2494,-2.7358;-2.2716,-.4257,-1.8354;-1.3525,2.1432,-.5997;-.4205,2.3482,-.8869;-1.7212,1.4481,-1.275;-2.6425,-1.0158,1.9579;-2.0276,-1.5571,2.4616;-2.6025,-1.3893,1.061; 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 1107.6006955580 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 1.994e-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 0.013 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-11.9584 -11.8693 -11.3724 -11.1903 -11.1255 -11.0230 -10.7064 -10.6273 -10.5616 -10.3593 -10.2825 -10.1751 2.0273 2.7487 3.3001 3.8283 4.1408 4.3329 5.0088 5.8708 6.2308 6.9044 7.1971 7.3176 7.4961 7.7220 8.3781 8.5403 8.9052 9.0172 9.3229 9.6366 10.3959 10.7413 12.1034 12.8621 14.2853 15.2105 19.9190 21.0312 22.1603 22.4202 22.7350 22.9635 23.1419 23.4600 23.7455 23.8801 24.3674 24.4820 24.6615 25.3360 25.7347 25.9504 26.3269 26.7032 26.7490 27.0837 27.3690 27.5748 27.9415 28.4240 28.6497 29.0914 29.2252 29.6936 29.7888 30.1317 30.3482 30.6825 31.2667 31.5885 31.7928 32.0116 32.2254 32.3914 32.4740 32.7300 32.9146 33.3669 33.7274 34.1111 34.4869 34.6766 34.8247 35.1130 35.8812 36.1209 36.5622 36.9439 37.3438 37.4674 37.6603 37.9919 38.4029 39.4579 39.5949 40.5992 41.0024 41.4419 45.3875 45.9586 46.4195 46.6619 46.7427 47.0060 47.3191 47.3621 47.5049 47.5401 47.5954 47.7436 47.8483 47.8629 47.9291 48.0484 48.0733 48.2182 48.2910 48.3653 48.5156 48.5865 48.9053 48.9704 49.0147 49.1998 49.6005 49.8923 50.0560 50.3342 51.1964 51.6578 52.1316 52.4204 52.8143 52.9953 53.3153 53.5050 54.1421 54.7224 56.2526 56.6328 61.6314 65.6711 65.8510 66.4830 67.4112 67.5956 68.3022 68.7149 68.9839 69.1709 70.6557 71.4013 71.9911 72.5646 72.8361 73.0050 73.7036 74.0062 74.2431 75.6236 76.3366 77.8997 80.2384 83.6877 87.9823 88.9542 89.3421 270.3647 687.7715 688.9670 690.0317 691.8987 693.6822 694.1720 695.2448 696.2361 698.1506 890.0476 891.8894 899.5924 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 0.713395 -0.366549 -0.431663 -0.395858 -0.770009 0.449351 0.476371 0.477744 -0.914704 0.503890 -0.858651 0.444401 0.470628 0.432726 -0.872167 0.442228 -0.890694 0.441455 0.477037 -0.871574 0.480259 0.438197 -0.889187 0.456222 0.453926 -0.901788 0.482041 0.488365 -0.853725 0.436918 0.451415 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 4.2866 9.3665 9.4317 9.3959 8.7700 0.5506 0.5236 0.5223 8.9147 0.4961 8.8587 0.5556 0.5294 0.5673 8.8722 0.5578 8.8907 0.5585 0.5230 8.8716 0.5197 0.5618 8.8892 0.5438 0.5461 8.9018 0.5180 0.5116 8.8537 0.5631 0.5486 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 0.7134 -0.3665 -0.4317 -0.3959 -0.7700 0.4494 0.4764 0.4777 -0.9147 0.5039 -0.8587 0.4444 0.4706 0.4327 -0.8722 0.4422 -0.8907 0.4415 0.4770 -0.8716 0.4803 0.4382 -0.8892 0.4562 0.4539 -0.9018 0.4820 0.4884 -0.8537 0.4369 0.4514 3.6423 1.0481 0.9756 1.0096 1.8770 0.7761 0.7948 0.7892 1.6608 0.7608 1.6813 0.8153 0.8073 0.8092 1.6952 0.7879 1.6846 0.7875 0.7986 1.6850 0.7905 0.7909 1.6834 0.8166 0.8082 1.6687 0.7953 0.7894 1.6995 0.7993 0.8120 3.6423 1.0481 0.9756 1.0096 1.8770 0.7761 0.7948 0.7892 1.6608 0.7608 1.6813 0.8153 0.8073 0.8092 1.6952 0.7879 1.6846 0.7875 0.7986 1.6850 0.7905 0.7909 1.6834 0.8166 0.8082 1.6687 0.7953 0.7894 1.6995 0.7993 0.8120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0142 0.7906 0.9476 0.7854 0.1059 0.7689 0.1366 0.1408 0.6515 0.6660 0.3055 0.6315 0.4525 0.7231 0.7736 0.1501 0.1750 0.7862 0.1075 0.7845 0.5960 0.1725 0.1988 0.6451 0.7883 0.6651 0.7125 0.2547 0.6179 0.5324 0.7796 0.7043 0 1 0 2 0 3 0 4 2 7 4 5 4 6 4 20 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 23 12 28 14 15 14 30 16 17 16 18 16 26 18 19 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013786627 -1010.464101146213 -9.28317 9.87886 0.59569 13.55658 -13.26781 0.28877 -8.55257 8.32804 -0.22453 0.69903 1.77680 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;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.1634,-1.2887,1.0945;2.4362,-1.7999,.9559;.6107,-1.0396,-.2014;.3271,-2.1826,1.7573;1.1859,.0204,1.7842;1.5022,-.0842,2.6865;-.3538,.8605,1.7738;-1.0117,-1.7406,-.461;-1.2513,1.2398,1.6494;-1.3354,1.7384,.4191;.5384,.117,-3.0595;.8648,.9657,-2.7248;-1.8705,.4804,1.8058;.8611,-.5241,-2.4197;-1.955,-1.9063,-.6296;-2.0301,-2.8368,-.8516;1.1309,2.4495,-1.4697;1.3978,3.3237,-1.7625;1.8131,2.1453,-.802;2.8173,1.6029,.3113;2.2654,1.0747,.9288;3.4761,.983,-.0115;-2.0632,.4116,-2.2815;-1.2051,.2498,-2.7348;-2.2716,-.4248,-1.8355;-1.3526,2.1437,-.6008;-.4205,2.348,-.8881;-1.7208,1.4453,-1.273;-2.6411,-1.0157,1.9589;-2.0271,-1.5577,2.4628;-2.6008,-1.3893,1.0623; 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 1107.5796734612 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 1.990e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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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;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.1636,-1.2893,1.0948;2.4367,-1.7997,.9553;.6101,-1.0403,-.2007;.3285,-2.1838,1.7579;1.1856,.0196,1.7846;1.502,-.085,2.6869;-.3535,.861,1.774;-1.0117,-1.7405,-.4612;-1.2509,1.2402,1.649;-1.3352,1.7336,.4166;.5384,.1172,-3.0588;.8651,.9656,-2.7241;-1.8699,.4813,1.808;.8614,-.5243,-2.4198;-1.9551,-1.9061,-.6296;-2.0305,-2.8366,-.8513;1.1302,2.4506,-1.4693;1.3986,3.3244,-1.762;1.8131,2.1435,-.8037;2.8163,1.6032,.3115;2.2648,1.0746,.929;3.4755,.9837,-.0111;-2.0633,.4117,-2.2816;-1.2051,.2497,-2.7346;-2.2714,-.4243,-1.8347;-1.353,2.1439,-.6011;-.4211,2.3492,-.888;-1.7215,1.4485,-1.2763;-2.6406,-1.0153,1.9586;-2.0272,-1.5572,2.4632;-2.6002,-1.3896,1.0624; 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 1107.5685199377 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 1.991e-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 0.011 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 H O H O H H H O H O H H O H H O H H O H H O H H 4.2871 9.3668 9.4315 9.3957 8.7699 0.5506 0.5236 0.5224 8.9147 0.4962 8.8586 0.5555 0.5293 0.5672 8.8722 0.5577 8.8907 0.5586 0.5229 8.8717 0.5197 0.5618 8.8891 0.5437 0.5460 8.9018 0.5179 0.5117 8.8537 0.5630 0.5487 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 0.7129 -0.3668 -0.4315 -0.3957 -0.7699 0.4494 0.4764 0.4776 -0.9147 0.5038 -0.8586 0.4445 0.4707 0.4328 -0.8722 0.4423 -0.8907 0.4414 0.4771 -0.8717 0.4803 0.4382 -0.8891 0.4563 0.4540 -0.9018 0.4821 0.4883 -0.8537 0.4370 0.4513 3.6430 1.0477 0.9758 1.0097 1.8772 0.7761 0.7948 0.7893 1.6608 0.7609 1.6814 0.8152 0.8072 0.8091 1.6951 0.7878 1.6846 0.7875 0.7984 1.6848 0.7905 0.7909 1.6835 0.8165 0.8082 1.6686 0.7953 0.7895 1.6994 0.7992 0.8121 3.6430 1.0477 0.9758 1.0097 1.8772 0.7761 0.7948 0.7893 1.6608 0.7609 1.6814 0.8152 0.8072 0.8091 1.6951 0.7878 1.6846 0.7875 0.7984 1.6848 0.7905 0.7909 1.6835 0.8165 0.8082 1.6686 0.7953 0.7895 1.6994 0.7992 0.8121 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0139 0.7908 0.9481 0.7857 0.1062 0.7689 0.1365 0.1408 0.6516 0.6659 0.3055 0.6317 0.4527 0.7231 0.7737 0.1502 0.1748 0.7862 0.1076 0.7845 0.5961 0.1725 0.1986 0.6451 0.7882 0.6650 0.7124 0.2550 0.6178 0.5322 0.7797 0.7043 0 1 0 2 0 3 0 4 2 7 4 5 4 6 4 20 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 23 12 28 14 15 14 30 16 17 16 18 16 26 18 19 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013785703 -1010.464107191384 -9.28976 9.88631 0.59655 13.57112 -13.27844 0.29269 -8.55808 8.33085 -0.22723 0.70227 1.78502 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;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.1638,-1.29,1.095;2.4373,-1.7998,.9552;.6102,-1.0411,-.2004;.3291,-2.1845,1.7587;1.1859,.019,1.7845;1.5017,-.0854,2.687;-.3526,.8614,1.774;-1.0111,-1.7408,-.461;-1.2502,1.2401,1.6487;-1.3353,1.7357,.4169;.5385,.1167,-3.0585;.864,.9658,-2.7236;-1.8688,.4811,1.8095;.8617,-.5245,-2.4189;-1.9547,-1.9055,-.6293;-2.031,-2.8358,-.8519;1.1298,2.4512,-1.4694;1.399,3.3249,-1.7615;1.813,2.1423,-.8048;2.8159,1.6033,.3116;2.2639,1.0755,.9293;3.4747,.9832,-.0108;-2.0631,.4118,-2.282;-1.2051,.2498,-2.7356;-2.272,-.4249,-1.8365;-1.3534,2.1443,-.6015;-.4216,2.3498,-.8888;-1.7217,1.4476,-1.2756;-2.641,-1.0154,1.9583;-2.0268,-1.5565,2.4629;-2.6006,-1.3898,1.062; 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 1107.5206298451 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 1.992e-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 0.010 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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-11.9581 -11.8665 -11.3684 -11.1882 -11.1275 -11.0230 -10.7071 -10.6261 -10.5646 -10.3573 -10.2821 -10.1786 2.0273 2.7491 3.3011 3.8268 4.1412 4.3334 5.0077 5.8715 6.2327 6.9082 7.1979 7.3187 7.4970 7.7248 8.3785 8.5428 8.9058 9.0190 9.3240 9.6375 10.3942 10.7496 12.1114 12.8708 14.2849 15.2138 19.9181 21.0267 22.1580 22.4193 22.7323 22.9622 23.1420 23.4571 23.7457 23.8788 24.3667 24.4798 24.6590 25.3361 25.7387 25.9519 26.3293 26.7018 26.7496 27.0846 27.3685 27.5775 27.9398 28.4223 28.6461 29.0962 29.2236 29.6954 29.7852 30.1358 30.3466 30.6855 31.2706 31.5877 31.7889 32.0114 32.2247 32.3905 32.4723 32.7301 32.9158 33.3699 33.7309 34.1123 34.4931 34.6709 34.8204 35.1132 35.8856 36.1249 36.5620 36.9407 37.3370 37.4714 37.6636 37.9983 38.4024 39.4537 39.5917 40.5886 41.0003 41.4394 45.3924 45.9626 46.4212 46.6638 46.7401 47.0013 47.3191 47.3629 47.5057 47.5384 47.5942 47.7456 47.8468 47.8621 47.9289 48.0461 48.0733 48.2170 48.2919 48.3606 48.5147 48.5848 48.9087 48.9699 49.0210 49.2007 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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 4.2870 9.3668 9.4315 9.3957 8.7698 0.5506 0.5236 0.5223 8.9149 0.4960 8.8587 0.5556 0.5294 0.5672 8.8722 0.5578 8.8907 0.5585 0.5229 8.8716 0.5197 0.5618 8.8891 0.5437 0.5460 8.9018 0.5179 0.5116 8.8538 0.5631 0.5486 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 0.7130 -0.3668 -0.4315 -0.3957 -0.7698 0.4494 0.4764 0.4777 -0.9149 0.5040 -0.8587 0.4444 0.4706 0.4328 -0.8722 0.4422 -0.8907 0.4415 0.4771 -0.8716 0.4803 0.4382 -0.8891 0.4563 0.4540 -0.9018 0.4821 0.4884 -0.8538 0.4369 0.4514 3.6428 1.0476 0.9758 1.0097 1.8772 0.7761 0.7948 0.7893 1.6606 0.7607 1.6813 0.8153 0.8073 0.8091 1.6951 0.7878 1.6845 0.7875 0.7985 1.6849 0.7905 0.7909 1.6835 0.8165 0.8082 1.6687 0.7953 0.7894 1.6993 0.7992 0.8121 3.6428 1.0476 0.9758 1.0097 1.8772 0.7761 0.7948 0.7893 1.6606 0.7607 1.6813 0.8153 0.8073 0.8091 1.6951 0.7878 1.6845 0.7875 0.7985 1.6849 0.7905 0.7909 1.6835 0.8165 0.8082 1.6687 0.7953 0.7894 1.6993 0.7992 0.8121 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0138 0.7906 0.9481 0.7858 0.1063 0.7689 0.1366 0.1408 0.6516 0.6659 0.3051 0.6317 0.4529 0.7230 0.7736 0.1502 0.1748 0.7862 0.1076 0.7845 0.5960 0.1724 0.1987 0.6452 0.7882 0.6650 0.7125 0.2549 0.6178 0.5321 0.7797 0.7042 0 1 0 2 0 3 0 4 2 7 4 5 4 6 4 20 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 23 12 28 14 15 14 30 16 17 16 18 16 26 18 19 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013784327 -1010.464109167545 -9.29469 9.88877 0.59409 13.57596 -13.28249 0.29347 -8.56044 8.33238 -0.22806 0.70077 1.78122 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;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.1638,-1.29,1.095;2.4373,-1.7998,.9552;.6102,-1.0411,-.2004;.3291,-2.1845,1.7587;1.1859,.019,1.7845;1.5017,-.0854,2.687;-.3526,.8614,1.774;-1.0111,-1.7408,-.461;-1.2502,1.2401,1.6487;-1.3353,1.7357,.4169;.5385,.1167,-3.0585;.864,.9658,-2.7236;-1.8688,.4811,1.8095;.8617,-.5245,-2.4189;-1.9547,-1.9055,-.6293;-2.031,-2.8358,-.8519;1.1298,2.4512,-1.4694;1.399,3.3249,-1.7615;1.813,2.1423,-.8048;2.8159,1.6033,.3116;2.2639,1.0755,.9293;3.4747,.9832,-.0108;-2.0631,.4118,-2.282;-1.2051,.2498,-2.7356;-2.272,-.4249,-1.8365;-1.3534,2.1443,-.6015;-.4216,2.3498,-.8888;-1.7217,1.4476,-1.2756;-2.641,-1.0154,1.9583;-2.0268,-1.5565,2.4629;-2.6006,-1.3898,1.062; 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 1107.5206298451 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 1.992e-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 0.013 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-11.9580 -11.8664 -11.3683 -11.1881 -11.1277 -11.0226 -10.7069 -10.6260 -10.5643 -10.3571 -10.2819 -10.1783 2.0274 2.7492 3.3011 3.8268 4.1413 4.3335 5.0079 5.8717 6.2328 6.9084 7.1981 7.3188 7.4971 7.7249 8.3786 8.5429 8.9059 9.0191 9.3242 9.6377 10.3944 10.7497 12.1116 12.8709 14.2851 15.2139 19.9183 21.0268 22.1582 22.4195 22.7325 22.9623 23.1421 23.4572 23.7458 23.8789 24.3668 24.4800 24.6592 25.3363 25.7389 25.9520 26.3294 26.7020 26.7498 27.0847 27.3685 27.5777 27.9399 28.4224 28.6463 29.0963 29.2236 29.6956 29.7854 30.1361 30.3469 30.6858 31.2707 31.5879 31.7890 32.0114 32.2248 32.3906 32.4725 32.7303 32.9158 33.3700 33.7310 34.1124 34.4933 34.6710 34.8206 35.1133 35.8857 36.1249 36.5621 36.9408 37.3372 37.4715 37.6636 37.9984 38.4025 39.4538 39.5918 40.5887 41.0004 41.4396 45.3925 45.9627 46.4213 46.6640 46.7404 47.0015 47.3192 47.3631 47.5059 47.5385 47.5942 47.7458 47.8469 47.8622 47.9290 48.0462 48.0735 48.2172 48.2921 48.3608 48.5149 48.5850 48.9089 48.9701 49.0211 49.2008 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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 4.2870 9.3668 9.4315 9.3957 8.7698 0.5506 0.5236 0.5223 8.9149 0.4960 8.8586 0.5556 0.5294 0.5672 8.8722 0.5578 8.8907 0.5585 0.5229 8.8716 0.5197 0.5618 8.8891 0.5437 0.5460 8.9018 0.5179 0.5116 8.8538 0.5631 0.5486 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 0.7130 -0.3668 -0.4315 -0.3957 -0.7698 0.4494 0.4764 0.4777 -0.9149 0.5040 -0.8586 0.4444 0.4706 0.4328 -0.8722 0.4422 -0.8907 0.4415 0.4771 -0.8716 0.4803 0.4382 -0.8891 0.4563 0.4540 -0.9018 0.4821 0.4884 -0.8538 0.4369 0.4514 3.6428 1.0476 0.9758 1.0097 1.8772 0.7761 0.7948 0.7893 1.6606 0.7607 1.6813 0.8153 0.8073 0.8091 1.6951 0.7879 1.6845 0.7875 0.7985 1.6849 0.7905 0.7909 1.6835 0.8165 0.8082 1.6688 0.7953 0.7894 1.6993 0.7992 0.8121 3.6428 1.0476 0.9758 1.0097 1.8772 0.7761 0.7948 0.7893 1.6606 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