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:1.2553,-.4242,1.0874;2.4412,.34,1.1702;.6773,-.2209,-.1645;1.6045,-1.7932,1.2083;.2801,-.036,2.0905;.6446,-.0666,2.9777;-.7177,1.4459,1.6007;.8921,-1.0722,-2.6736;-1.2982,2.0963,1.1598;-.6512,2.4715,-.1475;-2.011,-1.7597,1.206;-1.3271,-1.3041,1.7185;-2.0664,1.5743,.8655;-1.5127,-2.3401,.6083;-.0041,-1.3829,-2.8237;-.1516,-2.0148,-2.1025;2.3065,2.3343,-.8036;2.7218,3.1074,-.4147;2.4581,1.6041,-.1815;-3.0262,.2567,-.1159;-2.6869,-.5591,.3468;-3.9836,.2082,-.0994;-1.4676,.848,-2.322;-2.1309,.5677,-1.6592;-.9516,.0375,-2.5507;-.2689,2.6002,-1.0973;.7278,2.4852,-1.0427;-.727,1.8281,-1.6964;-.1328,-3.1296,-.4856;-.0061,-4.0799,-.506;.5932,-2.7658,.0488; 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 1118.4103408947 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.064e-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:1.2553,-.4242,1.0874;2.4412,.34,1.1702;.6773,-.2209,-.1645;1.6045,-1.7932,1.2083;.2801,-.036,2.0905;.6446,-.0666,2.9777;-.7177,1.4459,1.6007;.8921,-1.0722,-2.6736;-1.2982,2.0963,1.1598;-.6512,2.4715,-.1475;-2.011,-1.7597,1.206;-1.3271,-1.3041,1.7185;-2.0664,1.5743,.8655;-1.5127,-2.3401,.6083;-.0041,-1.3829,-2.8237;-.1516,-2.0148,-2.1025;2.3065,2.3343,-.8036;2.7218,3.1074,-.4147;2.4581,1.6041,-.1815;-3.0262,.2567,-.1159;-2.6869,-.5591,.3468;-3.9836,.2082,-.0994;-1.4676,.848,-2.322;-2.1309,.5677,-1.6592;-.9516,.0375,-2.5507;-.2689,2.6002,-1.0973;.7278,2.4852,-1.0427;-.727,1.8281,-1.6964;-.1328,-3.1296,-.4856;-.0061,-4.0799,-.506;.5932,-2.7658,.0488; -1010.56524556 1118.41034089 -2128.97558645 -3630.06015037 1501.08456391 -2014.95546631 1004.39022075 2.00614803 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-11.6529 -11.3651 -11.0291 -10.8201 -10.7951 -10.5500 -10.3037 -10.2889 -10.1976 -10.0740 -10.0348 2.3758 3.1449 3.3330 3.7492 4.1045 5.2246 5.4351 5.9937 6.2532 6.7378 7.1007 7.3953 7.6946 8.0855 8.2215 9.0152 9.2219 9.4380 9.6315 9.9800 10.3794 10.9442 12.8879 13.3767 13.8203 15.5015 20.3267 21.4598 22.3038 22.7993 23.0268 23.3252 23.5551 23.8095 24.3010 24.5328 24.7026 24.7970 25.0551 25.0962 25.4500 26.1192 26.4530 26.5068 26.5929 27.0471 27.2173 27.4352 27.5883 28.4003 28.8477 29.1348 29.3093 29.8786 29.9896 30.3668 30.8351 31.1708 31.2076 31.6216 32.0265 32.1406 32.3675 32.6457 32.9818 33.3232 33.4666 33.8346 33.9827 34.0890 34.7392 35.0651 35.3584 35.6652 35.9418 36.6606 36.6830 37.0478 37.3188 37.7788 38.0623 38.2650 38.4418 39.6996 39.8281 40.7872 41.7156 42.1478 45.3403 46.2993 46.5506 46.7002 46.9785 47.0671 47.5371 47.5952 47.7412 47.8450 47.9248 47.9499 48.1170 48.1372 48.1497 48.2414 48.3581 48.5240 48.5799 48.6348 48.7631 48.9155 49.0943 49.2161 49.3763 49.7408 49.8381 50.2925 50.6539 51.0330 51.4151 51.9433 52.3217 52.9485 53.3920 53.5850 53.8789 53.9944 54.4223 55.3390 55.9098 57.0507 63.1083 65.8683 66.2510 66.6309 67.4965 67.8606 68.1483 68.3223 69.0381 69.5367 70.4884 71.9171 73.0119 73.1592 73.2589 73.4350 73.8736 74.0951 74.6973 75.0516 75.9503 77.2660 79.5965 84.4890 87.8863 89.2855 89.4158 270.6099 688.0428 688.5875 691.0334 692.6035 693.0301 694.5413 695.2519 695.6452 698.6950 890.8584 891.1864 899.5261 -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 0.708858 -0.403452 -0.415168 -0.407495 -0.743373 0.440902 0.470327 0.431098 -0.891074 0.487921 -0.881347 0.456859 0.449741 0.450657 -0.848945 0.453292 -0.859613 0.435707 0.482621 -0.887730 0.469579 0.433529 -0.907526 0.461221 0.470235 -0.898891 0.493617 0.501145 -0.865418 0.436421 0.476302 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 4.2911 9.4035 9.4152 9.4075 8.7434 0.5591 0.5297 0.5689 8.8911 0.5121 8.8813 0.5431 0.5503 0.5493 8.8489 0.5467 8.8596 0.5643 0.5174 8.8877 0.5304 0.5665 8.9075 0.5388 0.5298 8.8989 0.5064 0.4989 8.8654 0.5636 0.5237 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 0.7089 -0.4035 -0.4152 -0.4075 -0.7434 0.4409 0.4703 0.4311 -0.8911 0.4879 -0.8813 0.4569 0.4497 0.4507 -0.8489 0.4533 -0.8596 0.4357 0.4826 -0.8877 0.4696 0.4335 -0.9075 0.4612 0.4702 -0.8989 0.4936 0.5011 -0.8654 0.4364 0.4763 3.6476 1.0159 0.9829 1.0088 1.8918 0.7838 0.7972 0.7984 1.6822 0.7900 1.6786 0.8017 0.8164 0.8135 1.6982 0.8092 1.6940 0.7919 0.7824 1.6773 0.8053 0.7943 1.6648 0.8080 0.8073 1.6804 0.7867 0.7678 1.6957 0.7921 0.7858 3.6476 1.0159 0.9829 1.0088 1.8918 0.7838 0.7972 0.7984 1.6822 0.7900 1.6786 0.8017 0.8164 0.8135 1.6982 0.8092 1.6940 0.7919 0.7824 1.6773 0.8053 0.7943 1.6648 0.8080 0.8073 1.6804 0.7867 0.7678 1.6957 0.7921 0.7858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8814 0.9023 0.8679 0.8874 0.1035 0.7748 0.1137 0.6792 0.7910 0.2424 0.7015 0.5449 0.7191 0.7100 0.1926 0.1130 0.1037 0.7141 0.1615 0.7911 0.6758 0.1901 0.6093 0.7913 0.1261 0.6784 0.6426 0.2879 0.5906 0.4761 0.7898 0.6735 0 1 0 2 0 3 0 4 3 30 4 5 4 6 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 12 19 13 28 14 15 14 24 16 17 16 18 16 26 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013754406 -1010.463753614880 -13.99287 13.89287 -0.10000 3.30944 -3.80780 -0.49836 -7.39616 7.98921 0.59305 0.78107 1.98533 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:1.2564,-.4245,1.0861;2.4411,.3403,1.1704;.6802,-.2219,-.1667;1.6053,-1.7934,1.2079;.2788,-.0367,2.0875;.6413,-.0658,2.9758;-.7176,1.4461,1.5999;.8937,-1.0739,-2.676;-1.2983,2.0971,1.1602;-.6518,2.4723,-.1468;-2.0107,-1.7596,1.2056;-1.3261,-1.303,1.7166;-2.0668,1.5752,.8663;-1.5128,-2.3406,.6079;-.0029,-1.3839,-2.8247;-.15,-2.0155,-2.103;2.3063,2.3356,-.804;2.7197,3.1067,-.4112;2.4582,1.6037,-.1841;-3.026,.2562,-.1149;-2.6899,-.5587,.352;-3.9837,.2112,-.0982;-1.4661,.8473,-2.3212;-2.1302,.5675,-1.6591;-.9498,.0367,-2.5492;-.2701,2.6014,-1.0968;.7268,2.4882,-1.0425;-.7263,1.828,-1.6954;-.1327,-3.131,-.4855;-.007,-4.0816,-.5054;.5924,-2.7672,.0504; 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 1118.3471826224 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.063e-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 0.008 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:1.2564,-.4245,1.0861;2.4411,.3403,1.1704;.6802,-.2219,-.1667;1.6053,-1.7934,1.2079;.2788,-.0367,2.0875;.6413,-.0658,2.9758;-.7176,1.4461,1.5999;.8937,-1.0739,-2.676;-1.2983,2.0971,1.1602;-.6518,2.4723,-.1468;-2.0107,-1.7596,1.2056;-1.3261,-1.303,1.7166;-2.0668,1.5752,.8663;-1.5128,-2.3406,.6079;-.0029,-1.3839,-2.8247;-.15,-2.0155,-2.103;2.3063,2.3356,-.804;2.7197,3.1067,-.4112;2.4582,1.6037,-.1841;-3.026,.2562,-.1149;-2.6899,-.5587,.352;-3.9837,.2112,-.0982;-1.4661,.8473,-2.3212;-2.1302,.5675,-1.6591;-.9498,.0367,-2.5492;-.2701,2.6014,-1.0968;.7268,2.4882,-1.0425;-.7263,1.828,-1.6954;-.1327,-3.131,-.4855;-.007,-4.0816,-.5054;.5924,-2.7672,.0504; -1010.56522916 1118.34718262 -2128.91241178 -3629.93491031 1501.02249853 -2014.95611128 1004.39088212 2.00614735 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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:1.2564,-.4245,1.0861;2.4411,.3403,1.1704;.6802,-.2219,-.1667;1.6053,-1.7934,1.2079;.2788,-.0367,2.0875;.6413,-.0658,2.9758;-.7176,1.4461,1.5999;.8937,-1.0739,-2.676;-1.2983,2.0971,1.1602;-.6518,2.4723,-.1468;-2.0107,-1.7596,1.2056;-1.3261,-1.303,1.7166;-2.0668,1.5752,.8663;-1.5128,-2.3406,.6079;-.0029,-1.3839,-2.8247;-.15,-2.0155,-2.103;2.3063,2.3356,-.804;2.7197,3.1067,-.4112;2.4582,1.6037,-.1841;-3.026,.2562,-.1149;-2.6899,-.5587,.352;-3.9837,.2112,-.0982;-1.4661,.8473,-2.3212;-2.1302,.5675,-1.6591;-.9498,.0367,-2.5492;-.2701,2.6014,-1.0968;.7268,2.4882,-1.0425;-.7263,1.828,-1.6954;-.1327,-3.131,-.4855;-.007,-4.0816,-.5054;.5924,-2.7672,.0504; 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 1118.3471826224 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.063e-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 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