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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4931,-.7223,-.1667;.1979,-.4952,-1.4961;-.4821,-1.4952,.4465;1.7574,-1.2295,.005;.4698,.6465,.5663;1.2686,1.1857,.3164;-.4009,1.1653,.4197;-2.3313,-1.0278,.8646;-1.7786,1.7359,.1339;-2.4017,1.0188,.4038;2.7524,1.6442,-.2767;3.2936,.9137,.0407;-1.8875,1.8286,-.816;2.706,1.5146,-1.2287;-3.1309,-.4883,.7999;-3.6628,-.9073,.1204; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.4056398569 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 2.051e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.037 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4931,-.7223,-.1667;.1979,-.4952,-1.4961;-.4821,-1.4952,.4465;1.7574,-1.2295,.005;.4698,.6465,.5663;1.2686,1.1857,.3164;-.4009,1.1653,.4197;-2.3313,-1.0278,.8646;-1.7786,1.7359,.1339;-2.4017,1.0188,.4038;2.7524,1.6442,-.2767;3.2936,.9137,.0407;-1.8875,1.8286,-.816;2.706,1.5146,-1.2287;-3.1309,-.4883,.7999;-3.6628,-.9073,.1204; -629.11288776 453.40563986 -1082.51852762 -1776.21095343 693.69242581 -1254.48767407 625.37478630 2.00597738 36.000031268019 36.000031268019 72.000062536038 -39.206125305880 -3.289127638155 -42.495252944035 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 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7101 -681.4574 -681.4278 -531.7034 -531.6965 -531.1188 -530.9617 -192.2706 -35.6273 -34.4011 -34.2407 -32.0654 -31.5705 -31.1606 -30.7539 -18.0759 -17.6296 -17.3571 -17.0864 -16.6834 -15.8446 -15.2621 -15.0149 -13.8065 -13.4726 -13.1736 -12.7400 -12.6394 -12.5749 -12.0856 -11.8860 -11.5091 -11.3765 -11.1966 -10.9180 -10.6206 2.4513 2.8221 3.9057 4.7905 5.5705 6.3485 7.2484 7.6402 7.8169 8.5294 9.3227 9.8579 10.8017 13.2335 13.8006 15.0645 21.5017 21.8847 22.5206 23.1617 23.8658 24.9743 25.3016 25.3763 26.0280 26.6530 26.9253 28.3803 29.3067 29.8369 30.0491 30.3048 30.8323 31.2411 31.5896 31.9302 32.4264 33.2828 33.5095 33.6740 34.1281 34.6405 34.9141 35.2614 35.5178 35.7601 36.6157 37.0964 37.5451 37.6824 39.8042 40.4367 41.1984 45.1455 45.6032 45.7064 46.7028 47.1368 47.2352 47.2989 47.5247 47.7541 47.9332 48.1607 48.6690 48.7463 48.8818 49.1735 49.5400 51.6116 52.2948 52.8663 53.3768 54.8687 56.5824 58.3574 63.8458 65.9801 67.0664 67.2909 67.6981 69.2416 69.9377 71.7602 72.6251 73.1507 73.8801 77.3732 81.0445 88.6467 88.8628 89.3810 270.1830 687.2528 688.7171 692.9766 696.8780 890.8224 891.4404 899.8093 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.723686 -0.377673 -0.380391 -0.369668 -0.802724 0.503171 0.511562 0.464551 -0.857137 0.470007 -0.811765 0.454563 0.435585 0.448997 -0.844140 0.431377 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2763 9.3777 9.3804 9.3697 8.8027 0.4968 0.4884 0.5354 8.8571 0.5300 8.8118 0.5454 0.5644 0.5510 8.8441 0.5686 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 0.7237 -0.3777 -0.3804 -0.3697 -0.8027 0.5032 0.5116 0.4646 -0.8571 0.4700 -0.8118 0.4546 0.4356 0.4490 -0.8441 0.4314 3.6314 1.0314 1.0354 1.0390 1.8406 0.7656 0.7612 0.7926 1.7063 0.8026 1.7480 0.7806 0.7927 0.7806 1.6988 0.7952 3.6314 1.0314 1.0354 1.0390 1.8406 0.7656 0.7612 0.7926 1.7063 0.8026 1.7480 0.7806 0.7927 0.7806 1.6988 0.7952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9917 0.9225 0.9904 0.6525 0.6019 0.5342 0.1620 0.2220 0.7162 0.6454 0.7889 0.1566 0.7686 0.7787 0.7958 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005418825 -629.061071177211 -5.05040 4.85557 -0.19483 9.11252 -8.29250 0.82002 1.28172 -2.23001 -0.94829 1.26872 3.22483 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4931,-.7223,-.167;.1982,-.4949,-1.4963;-.4821,-1.4954,.4458;1.7575,-1.2295,.0049;.4696,.6463,.5662;1.2686,1.1855,.3168;-.401,1.1654,.4193;-2.331,-1.0279,.8636;-1.7785,1.7361,.1332;-2.4017,1.0195,.4044;2.7523,1.644,-.2762;3.2931,.9131,.0409;-1.8876,1.8269,-.8169;2.7072,1.5159,-1.2284;-3.1303,-.4878,.8001;-3.6642,-.9074,.1225; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.4148402566 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 2.051e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.047 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4931,-.7223,-.167;.1982,-.4949,-1.4963;-.4821,-1.4954,.4458;1.7575,-1.2295,.0049;.4696,.6463,.5662;1.2686,1.1855,.3168;-.401,1.1654,.4193;-2.331,-1.0279,.8636;-1.7785,1.7361,.1332;-2.4017,1.0195,.4044;2.7523,1.644,-.2762;3.2931,.9131,.0409;-1.8876,1.8269,-.8169;2.7072,1.5159,-1.2284;-3.1303,-.4878,.8001;-3.6642,-.9074,.1225; -629.11290169 453.41484026 -1082.52774195 -1776.23113608 693.70339413 -1254.48791283 625.37501114 2.00597704 36.000031578972 36.000031578972 72.000063157944 -39.206126984493 -3.289132822116 -42.495259806609 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 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7097 -681.4573 -681.4260 -531.7022 -531.6959 -531.1184 -530.9623 -192.2695 -35.6265 -34.4006 -34.2396 -32.0642 -31.5697 -31.1600 -30.7533 -18.0749 -17.6289 -17.3562 -17.0860 -16.6828 -15.8436 -15.2612 -15.0143 -13.8066 -13.4726 -13.1729 -12.7390 -12.6391 -12.5739 -12.0848 -11.8855 -11.5081 -11.3757 -11.1954 -10.9175 -10.6200 2.4522 2.8229 3.9066 4.7914 5.5717 6.3493 7.2492 7.6402 7.8187 8.5299 9.3240 9.8594 10.8029 13.2342 13.8024 15.0653 21.5016 21.8861 22.5227 23.1613 23.8660 24.9750 25.3029 25.3772 26.0275 26.6556 26.9205 28.3831 29.3071 29.8359 30.0488 30.3049 30.8329 31.2446 31.5911 31.9311 32.4283 33.2846 33.5098 33.6750 34.1283 34.6414 34.9150 35.2622 35.5192 35.7608 36.6176 37.0977 37.5461 37.6839 39.8043 40.4373 41.1966 45.1462 45.6041 45.7070 46.7042 47.1379 47.2360 47.2993 47.5250 47.7544 47.9340 48.1608 48.6685 48.7484 48.8831 49.1760 49.5446 51.6121 52.2933 52.8681 53.3767 54.8674 56.5832 58.3587 63.8474 65.9863 67.0674 67.2912 67.6941 69.2422 69.9380 71.7621 72.6262 73.1520 73.8823 77.3737 81.0460 88.6482 88.8640 89.3820 270.1843 687.2531 688.7185 692.9714 696.8788 890.8234 891.4406 899.8101 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.723720 -0.377670 -0.380380 -0.369679 -0.802737 0.503199 0.511553 0.464577 -0.857142 0.470028 -0.811783 0.454572 0.435600 0.448991 -0.844234 0.431384 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2763 9.3777 9.3804 9.3697 8.8027 0.4968 0.4884 0.5354 8.8571 0.5300 8.8118 0.5454 0.5644 0.5510 8.8442 0.5686 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 0.7237 -0.3777 -0.3804 -0.3697 -0.8027 0.5032 0.5116 0.4646 -0.8571 0.4700 -0.8118 0.4546 0.4356 0.4490 -0.8442 0.4314 3.6314 1.0314 1.0355 1.0390 1.8406 0.7656 0.7612 0.7926 1.7063 0.8026 1.7480 0.7806 0.7927 0.7806 1.6987 0.7952 3.6314 1.0314 1.0355 1.0390 1.8406 0.7656 0.7612 0.7926 1.7063 0.8026 1.7480 0.7806 0.7927 0.7806 1.6987 0.7952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9917 0.9225 0.9903 0.6525 0.6019 0.5342 0.1620 0.2220 0.7161 0.6454 0.7889 0.1566 0.7686 0.7787 0.7958 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005418857 -629.061079443577 -5.05163 4.85578 -0.19584 9.11171 -8.29262 0.81908 1.28474 -2.23165 -0.94691 1.26724 3.22107 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.493,-.7223,-.1671;.1978,-.495,-1.4963;-.4821,-1.4953,.446;1.7574,-1.2295,.0046;.4697,.6464,.5661;1.2686,1.1856,.3165;-.4009,1.1653,.4194;-2.3309,-1.0275,.8644;-1.7787,1.7359,.1335;-2.4019,1.0189,.4035;2.7525,1.6442,-.2762;3.2933,.9134,.0411;-1.8874,1.828,-.8165;2.7068,1.5153,-1.2283;-3.1307,-.4881,.8004;-3.6634,-.9075,.1218; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.4058203760 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 2.051e-02 Time for diagonalization 0.009 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 0.022 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.493,-.7223,-.1671;.1978,-.495,-1.4963;-.4821,-1.4953,.446;1.7574,-1.2295,.0046;.4697,.6464,.5661;1.2686,1.1856,.3165;-.4009,1.1653,.4194;-2.3309,-1.0275,.8644;-1.7787,1.7359,.1335;-2.4019,1.0189,.4035;2.7525,1.6442,-.2762;3.2933,.9134,.0411;-1.8874,1.828,-.8165;2.7068,1.5153,-1.2283;-3.1307,-.4881,.8004;-3.6634,-.9075,.1218; -629.11288290 453.40582038 -1082.51870328 -1776.21103693 693.69233366 -1254.48748276 625.37459986 2.00597767 36.000031325385 36.000031325385 72.000062650771 -39.206134419770 -3.289128779074 -42.495263198844 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 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7099 -681.4574 -681.4284 -531.7042 -531.6960 -531.1190 -530.9609 -192.2713 -35.6276 -34.4013 -34.2411 -32.0658 -31.5706 -31.1606 -30.7538 -18.0764 -17.6301 -17.3569 -17.0866 -16.6830 -15.8450 -15.2624 -15.0152 -13.8067 -13.4726 -13.1737 -12.7402 -12.6397 -12.5747 -12.0859 -11.8862 -11.5093 -11.3768 -11.1968 -10.9183 -10.6203 2.4512 2.8222 3.9055 4.7906 5.5707 6.3485 7.2483 7.6397 7.8168 8.5289 9.3227 9.8576 10.8019 13.2329 13.8006 15.0641 21.5010 21.8849 22.5212 23.1620 23.8651 24.9746 25.3015 25.3762 26.0280 26.6533 26.9241 28.3812 29.3061 29.8362 30.0483 30.3038 30.8323 31.2418 31.5898 31.9306 32.4263 33.2827 33.5088 33.6742 34.1281 34.6403 34.9138 35.2615 35.5176 35.7600 36.6157 37.0965 37.5449 37.6825 39.8040 40.4368 41.1977 45.1453 45.6031 45.7061 46.7030 47.1366 47.2353 47.2989 47.5245 47.7543 47.9332 48.1608 48.6685 48.7463 48.8816 49.1738 49.5424 51.6107 52.2947 52.8669 53.3768 54.8670 56.5813 58.3573 63.8460 65.9842 67.0658 67.2902 67.6976 69.2411 69.9371 71.7608 72.6253 73.1504 73.8796 77.3721 81.0442 88.6463 88.8629 89.3809 270.1824 687.2531 688.7188 692.9765 696.8774 890.8221 891.4401 899.8089 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.723701 -0.377665 -0.380378 -0.369675 -0.802726 0.503194 0.511550 0.464552 -0.857122 0.470026 -0.811777 0.454566 0.435584 0.448990 -0.844198 0.431378 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2763 9.3777 9.3804 9.3697 8.8027 0.4968 0.4884 0.5354 8.8571 0.5300 8.8118 0.5454 0.5644 0.5510 8.8442 0.5686 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 0.7237 -0.3777 -0.3804 -0.3697 -0.8027 0.5032 0.5116 0.4646 -0.8571 0.4700 -0.8118 0.4546 0.4356 0.4490 -0.8442 0.4314 3.6314 1.0314 1.0354 1.0390 1.8407 0.7656 0.7612 0.7927 1.7063 0.8026 1.7480 0.7806 0.7927 0.7806 1.6987 0.7952 3.6314 1.0314 1.0354 1.0390 1.8407 0.7656 0.7612 0.7927 1.7063 0.8026 1.7480 0.7806 0.7927 0.7806 1.6987 0.7952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9917 0.9225 0.9903 0.6525 0.6019 0.5342 0.1620 0.2220 0.7161 0.6454 0.7889 0.1566 0.7686 0.7787 0.7958 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005418812 -629.061063832859 -5.05021 4.85552 -0.19469 9.11229 -8.29237 0.81992 1.28444 -2.23247 -0.94804 1.26844 3.22413 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.493,-.7222,-.1673;.1979,-.495,-1.4966;-.4822,-1.4954,.4457;1.7573,-1.2295,.0045;.4696,.6463,.5659;1.2685,1.1855,.3164;-.401,1.1653,.4192;-2.3309,-1.0277,.8644;-1.7786,1.736,.1331;-2.4017,1.0191,.4037;2.7526,1.6442,-.2757;3.2935,.9132,.0413;-1.8875,1.8272,-.817;2.7069,1.5158,-1.2278;-3.1305,-.488,.8006;-3.6638,-.9073,.1226; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.4071390346 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 2.051e-02 Time for diagonalization 0.009 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 0.023 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.493,-.7222,-.1673;.1979,-.495,-1.4966;-.4822,-1.4954,.4457;1.7573,-1.2295,.0045;.4696,.6463,.5659;1.2685,1.1855,.3164;-.401,1.1653,.4192;-2.3309,-1.0277,.8644;-1.7786,1.736,.1331;-2.4017,1.0191,.4037;2.7526,1.6442,-.2757;3.2935,.9132,.0413;-1.8875,1.8272,-.817;2.7069,1.5158,-1.2278;-3.1305,-.488,.8006;-3.6638,-.9073,.1226; -629.11290352 453.40713903 -1082.52004256 -1776.21438974 693.69434719 -1254.48787926 625.37497573 2.00597710 36.000031438354 36.000031438354 72.000062876707 -39.206108570787 -3.289128906148 -42.495237476936 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 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7104 -681.4579 -681.4272 -531.7032 -531.6965 -531.1200 -530.9627 -192.2703 -35.6272 -34.4011 -34.2405 -32.0652 -31.5704 -31.1606 -30.7540 -18.0757 -17.6296 -17.3570 -17.0864 -16.6835 -15.8444 -15.2619 -15.0149 -13.8066 -13.4729 -13.1735 -12.7398 -12.6396 -12.5747 -12.0856 -11.8861 -11.5089 -11.3764 -11.1965 -10.9181 -10.6207 2.4515 2.8224 3.9059 4.7908 5.5710 6.3487 7.2484 7.6399 7.8176 8.5294 9.3227 9.8581 10.8024 13.2334 13.8010 15.0645 21.5016 21.8850 22.5211 23.1621 23.8656 24.9746 25.3022 25.3764 26.0272 26.6539 26.9223 28.3818 29.3068 29.8362 30.0483 30.3045 30.8322 31.2423 31.5901 31.9302 32.4262 33.2833 33.5091 33.6748 34.1289 34.6408 34.9141 35.2619 35.5182 35.7604 36.6164 37.0971 37.5453 37.6829 39.8037 40.4372 41.1970 45.1459 45.6035 45.7063 46.7030 47.1370 47.2353 47.2994 47.5246 47.7542 47.9331 48.1606 48.6683 48.7470 48.8819 49.1739 49.5421 51.6110 52.2944 52.8669 53.3775 54.8665 56.5811 58.3580 63.8461 65.9838 67.0661 67.2911 67.6957 69.2416 69.9377 71.7605 72.6258 73.1511 73.8804 77.3726 81.0448 88.6469 88.8633 89.3810 270.1832 687.2529 688.7176 692.9742 696.8783 890.8224 891.4395 899.8088 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.723711 -0.377660 -0.380387 -0.369683 -0.802721 0.503190 0.511546 0.464563 -0.857126 0.470014 -0.811771 0.454575 0.435598 0.448981 -0.844209 0.431380 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2763 9.3777 9.3804 9.3697 8.8027 0.4968 0.4885 0.5354 8.8571 0.5300 8.8118 0.5454 0.5644 0.5510 8.8442 0.5686 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 0.7237 -0.3777 -0.3804 -0.3697 -0.8027 0.5032 0.5115 0.4646 -0.8571 0.4700 -0.8118 0.4546 0.4356 0.4490 -0.8442 0.4314 3.6314 1.0314 1.0354 1.0390 1.8407 0.7656 0.7612 0.7926 1.7063 0.8026 1.7480 0.7806 0.7927 0.7806 1.6987 0.7952 3.6314 1.0314 1.0354 1.0390 1.8407 0.7656 0.7612 0.7926 1.7063 0.8026 1.7480 0.7806 0.7927 0.7806 1.6987 0.7952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9917 0.9224 0.9903 0.6525 0.6019 0.5342 0.1620 0.2220 0.7161 0.6454 0.7889 0.1566 0.7686 0.7787 0.7958 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005418828 -629.061083420320 -5.05031 4.85490 -0.19541 9.11183 -8.29250 0.81933 1.28640 -2.23386 -0.94746 1.26774 3.22235 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4929,-.7223,-.1678;.1979,-.4947,-1.4971;-.4823,-1.4955,.4449;1.7573,-1.2295,.004;.4694,.6462,.5657;1.2685,1.1854,.3167;-.4011,1.1653,.4187;-2.3305,-1.0272,.8644;-1.7787,1.7359,.1326;-2.402,1.0191,.4032;2.7525,1.6442,-.2753;3.2931,.9132,.0421;-1.8874,1.827,-.8175;2.7081,1.5162,-1.2275;-3.1303,-.4878,.8014;-3.6644,-.9077,.1242; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.4068657826 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 2.051e-02 Time for diagonalization 0.009 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 0.023 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4929,-.7223,-.1678;.1979,-.4947,-1.4971;-.4823,-1.4955,.4449;1.7573,-1.2295,.004;.4694,.6462,.5657;1.2685,1.1854,.3167;-.4011,1.1653,.4187;-2.3305,-1.0272,.8644;-1.7787,1.7359,.1326;-2.402,1.0191,.4032;2.7525,1.6442,-.2753;3.2931,.9132,.0421;-1.8874,1.827,-.8175;2.7081,1.5162,-1.2275;-3.1303,-.4878,.8014;-3.6644,-.9077,.1242; -629.11288763 453.40686578 -1082.51975341 -1776.21413563 693.69438221 -1254.48768127 625.37479364 2.00597737 36.000031429828 36.000031429828 72.000062859656 -39.206147501171 -3.289132096646 -42.495279597816 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 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7098 -681.4571 -681.4271 -531.7033 -531.6964 -531.1180 -530.9600 -192.2703 -35.6269 -34.4008 -34.2402 -32.0651 -31.5704 -31.1598 -30.7531 -18.0758 -17.6295 -17.3569 -17.0861 -16.6824 -15.8442 -15.2616 -15.0146 -13.8067 -13.4722 -13.1728 -12.7394 -12.6392 -12.5740 -12.0853 -11.8857 -11.5087 -11.3761 -11.1962 -10.9175 -10.6198 2.4517 2.8228 3.9061 4.7907 5.5716 6.3495 7.2488 7.6403 7.8177 8.5295 9.3238 9.8585 10.8033 13.2333 13.8015 15.0647 21.5010 21.8861 22.5222 23.1628 23.8654 24.9752 25.3027 25.3764 26.0277 26.6541 26.9219 28.3826 29.3061 29.8360 30.0482 30.3038 30.8329 31.2432 31.5909 31.9319 32.4267 33.2835 33.5091 33.6755 34.1287 34.6413 34.9146 35.2624 35.5186 35.7603 36.6166 37.0973 37.5455 37.6830 39.8043 40.4375 41.1972 45.1461 45.6038 45.7062 46.7037 47.1371 47.2358 47.2993 47.5251 47.7551 47.9335 48.1614 48.6687 48.7476 48.8823 49.1752 49.5452 51.6112 52.2951 52.8681 53.3774 54.8654 56.5810 58.3586 63.8463 65.9888 67.0656 67.2911 67.6981 69.2418 69.9379 71.7616 72.6268 73.1526 73.8808 77.3727 81.0452 88.6476 88.8637 89.3815 270.1835 687.2532 688.7200 692.9769 696.8786 890.8227 891.4397 899.8091 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.723725 -0.377646 -0.380385 -0.369689 -0.802737 0.503207 0.511543 0.464559 -0.857108 0.470005 -0.811779 0.454568 0.435592 0.448993 -0.844221 0.431374 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2763 9.3776 9.3804 9.3697 8.8027 0.4968 0.4885 0.5354 8.8571 0.5300 8.8118 0.5454 0.5644 0.5510 8.8442 0.5686 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 0.7237 -0.3776 -0.3804 -0.3697 -0.8027 0.5032 0.5115 0.4646 -0.8571 0.4700 -0.8118 0.4546 0.4356 0.4490 -0.8442 0.4314 3.6314 1.0314 1.0354 1.0390 1.8406 0.7656 0.7612 0.7927 1.7064 0.8026 1.7480 0.7806 0.7927 0.7806 1.6987 0.7952 3.6314 1.0314 1.0354 1.0390 1.8406 0.7656 0.7612 0.7927 1.7064 0.8026 1.7480 0.7806 0.7927 0.7806 1.6987 0.7952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9917 0.9224 0.9903 0.6525 0.6019 0.5342 0.1620 0.2220 0.7161 0.6455 0.7889 0.1566 0.7686 0.7787 0.7958 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005418716 -629.061066322210 -5.04951 4.85499 -0.19452 9.11188 -8.29232 0.81956 1.29069 -2.23724 -0.94655 1.26708 3.22065 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4928,-.7222,-.1679;.1976,-.4948,-1.4971;-.4823,-1.4955,.445;1.7572,-1.2295,.0037;.4695,.6462,.5656;1.2685,1.1854,.3164;-.4011,1.1653,.4187;-2.3306,-1.0273,.8649;-1.7787,1.7358,.1324;-2.4019,1.0192,.4035;2.7528,1.6442,-.275;3.2932,.913,.042;-1.8875,1.8267,-.8177;2.7078,1.5164,-1.2272;-3.1303,-.4878,.8014;-3.664,-.9076,.1239; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.4049026568 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 2.051e-02 Time for diagonalization 0.009 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 0.023 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4928,-.7222,-.1679;.1976,-.4948,-1.4971;-.4823,-1.4955,.445;1.7572,-1.2295,.0037;.4695,.6462,.5656;1.2685,1.1854,.3164;-.4011,1.1653,.4187;-2.3306,-1.0273,.8649;-1.7787,1.7358,.1324;-2.4019,1.0192,.4035;2.7528,1.6442,-.275;3.2932,.913,.042;-1.8875,1.8267,-.8177;2.7078,1.5164,-1.2272;-3.1303,-.4878,.8014;-3.664,-.9076,.1239; -629.11290067 453.40490266 -1082.51780332 -1776.20991155 693.69210823 -1254.48783665 625.37493598 2.00597716 36.000031475319 36.000031475319 72.000062950639 -39.206117701064 -3.289129478551 -42.495247179615 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 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7099 -681.4581 -681.4274 -531.7035 -531.6961 -531.1201 -530.9627 -192.2707 -35.6273 -34.4011 -34.2407 -32.0655 -31.5706 -31.1606 -30.7539 -18.0763 -17.6299 -17.3570 -17.0867 -16.6834 -15.8446 -15.2620 -15.0150 -13.8067 -13.4728 -13.1734 -12.7398 -12.6396 -12.5746 -12.0857 -11.8862 -11.5090 -11.3765 -11.1965 -10.9183 -10.6206 2.4514 2.8225 3.9061 4.7907 5.5711 6.3488 7.2482 7.6394 7.8175 8.5289 9.3227 9.8579 10.8028 13.2329 13.8009 15.0643 21.5008 21.8854 22.5213 23.1623 23.8652 24.9746 25.3025 25.3762 26.0271 26.6537 26.9213 28.3818 29.3062 29.8360 30.0477 30.3039 30.8319 31.2427 31.5902 31.9307 32.4259 33.2829 33.5087 33.6750 34.1294 34.6408 34.9137 35.2624 35.5183 35.7601 36.6160 37.0973 37.5451 37.6829 39.8038 40.4375 41.1961 45.1459 45.6037 45.7059 46.7032 47.1371 47.2353 47.2992 47.5246 47.7543 47.9330 48.1609 48.6683 48.7471 48.8818 49.1742 49.5431 51.6104 52.2945 52.8669 53.3773 54.8650 56.5797 58.3582 63.8458 65.9848 67.0649 67.2909 67.6954 69.2413 69.9375 71.7609 72.6260 73.1516 73.8793 77.3715 81.0446 88.6470 88.8631 89.3809 270.1829 687.2530 688.7182 692.9731 696.8778 890.8223 891.4391 899.8084 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.723721 -0.377636 -0.380393 -0.369691 -0.802735 0.503203 0.511543 0.464556 -0.857122 0.470008 -0.811773 0.454573 0.435609 0.448980 -0.844231 0.431388 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2763 9.3776 9.3804 9.3697 8.8027 0.4968 0.4885 0.5354 8.8571 0.5300 8.8118 0.5454 0.5644 0.5510 8.8442 0.5686 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 0.7237 -0.3776 -0.3804 -0.3697 -0.8027 0.5032 0.5115 0.4646 -0.8571 0.4700 -0.8118 0.4546 0.4356 0.4490 -0.8442 0.4314 3.6314 1.0314 1.0354 1.0390 1.8406 0.7656 0.7612 0.7927 1.7063 0.8026 1.7480 0.7806 0.7927 0.7806 1.6987 0.7952 3.6314 1.0314 1.0354 1.0390 1.8406 0.7656 0.7612 0.7927 1.7063 0.8026 1.7480 0.7806 0.7927 0.7806 1.6987 0.7952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9917 0.9224 0.9903 0.6525 0.6019 0.5342 0.1620 0.2220 0.7161 0.6455 0.7889 0.1566 0.7686 0.7787 0.7958 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005418754 -629.061080127157 -5.04910 4.85422 -0.19488 9.11167 -8.29236 0.81931 1.29125 -2.23769 -0.94644 1.26688 3.22016 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4927,-.7222,-.1683;.1975,-.4948,-1.4975;-.4824,-1.4955,.4446;1.7571,-1.2295,.0033;.4694,.6462,.5652;1.2684,1.1854,.3162;-.4012,1.1653,.4183;-2.3304,-1.0274,.865;-1.7788,1.7358,.1319;-2.4019,1.0192,.4032;2.7531,1.6443,-.2742;3.2934,.9129,.0425;-1.8876,1.8263,-.8182;2.7081,1.5168,-1.2265;-3.1301,-.4877,.8021;-3.6644,-.9074,.125; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.4022014216 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 2.051e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4927,-.7222,-.1683;.1975,-.4948,-1.4975;-.4824,-1.4955,.4446;1.7571,-1.2295,.0033;.4694,.6462,.5652;1.2684,1.1854,.3162;-.4012,1.1653,.4183;-2.3304,-1.0274,.865;-1.7788,1.7358,.1319;-2.4019,1.0192,.4032;2.7531,1.6443,-.2742;3.2934,.9129,.0425;-1.8876,1.8263,-.8182;2.7081,1.5168,-1.2265;-3.1301,-.4877,.8021;-3.6644,-.9074,.125; -629.11288890 453.40220142 -1082.51509032 -1776.20443188 693.68934156 -1254.48766782 625.37477893 2.00597739 36.000031472474 36.000031472474 72.000062944948 -39.206139309009 -3.289130777941 -42.495270086950 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 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7099 -681.4573 -681.4276 -531.7036 -531.6966 -531.1183 -530.9601 -192.2705 -35.6272 -34.4009 -34.2407 -32.0655 -31.5706 -31.1599 -30.7532 -18.0760 -17.6298 -17.3573 -17.0860 -16.6831 -15.8445 -15.2619 -15.0148 -13.8062 -13.4723 -13.1731 -12.7396 -12.6394 -12.5741 -12.0856 -11.8859 -11.5090 -11.3764 -11.1967 -10.9176 -10.6198 2.4514 2.8226 3.9061 4.7906 5.5716 6.3491 7.2484 7.6398 7.8180 8.5294 9.3226 9.8579 10.8031 13.2330 13.8009 15.0645 21.5012 21.8860 22.5207 23.1628 23.8656 24.9749 25.3028 25.3760 26.0273 26.6534 26.9210 28.3822 29.3066 29.8361 30.0477 30.3041 30.8323 31.2425 31.5905 31.9311 32.4253 33.2831 33.5085 33.6756 34.1301 34.6411 34.9138 35.2628 35.5184 35.7605 36.6163 37.0976 37.5454 37.6830 39.8039 40.4377 41.1965 45.1465 45.6039 45.7062 46.7029 47.1375 47.2353 47.3000 47.5251 47.7548 47.9335 48.1612 48.6687 48.7476 48.8819 49.1740 49.5436 51.6104 52.2951 52.8671 53.3782 54.8639 56.5786 58.3584 63.8453 65.9866 67.0644 67.2914 67.6967 69.2413 69.9380 71.7601 72.6266 73.1523 73.8807 77.3715 81.0445 88.6470 88.8634 89.3809 270.1830 687.2539 688.7194 692.9754 696.8783 890.8222 891.4390 899.8080 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.723720 -0.377626 -0.380398 -0.369692 -0.802738 0.503200 0.511539 0.464556 -0.857114 0.470006 -0.811763 0.454580 0.435606 0.448969 -0.844218 0.431372 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2763 9.3776 9.3804 9.3697 8.8027 0.4968 0.4885 0.5354 8.8571 0.5300 8.8118 0.5454 0.5644 0.5510 8.8442 0.5686 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 0.7237 -0.3776 -0.3804 -0.3697 -0.8027 0.5032 0.5115 0.4646 -0.8571 0.4700 -0.8118 0.4546 0.4356 0.4490 -0.8442 0.4314 3.6314 1.0314 1.0354 1.0390 1.8406 0.7656 0.7612 0.7927 1.7064 0.8026 1.7480 0.7806 0.7927 0.7806 1.6987 0.7952 3.6314 1.0314 1.0354 1.0390 1.8406 0.7656 0.7612 0.7927 1.7064 0.8026 1.7480 0.7806 0.7927 0.7806 1.6987 0.7952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9917 0.9224 0.9903 0.6525 0.6019 0.5342 0.1620 0.2221 0.7161 0.6455 0.7889 0.1566 0.7686 0.7787 0.7958 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005418671 -629.061068200360 -5.04866 4.85346 -0.19521 9.11152 -8.29239 0.81913 1.29425 -2.24046 -0.94621 1.26665 3.21956 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4925,-.7222,-.1693;.1974,-.4945,-1.4984;-.4827,-1.4956,.4433;1.7569,-1.2295,.0024;.4691,.646,.5645;1.2684,1.1852,.3163;-.4013,1.1653,.4174;-2.3302,-1.027,.8662;-1.7789,1.7358,.1309;-2.4018,1.0194,.4034;2.7533,1.6444,-.2731;3.2935,.9129,.0438;-1.888,1.8251,-.8193;2.7092,1.5174,-1.2255;-3.1298,-.4873,.8032;-3.6645,-.9076,.1267; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.3987656422 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 2.051e-02 Time for diagonalization 0.009 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 0.022 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4925,-.7222,-.1693;.1974,-.4945,-1.4984;-.4827,-1.4956,.4433;1.7569,-1.2295,.0024;.4691,.646,.5645;1.2684,1.1852,.3163;-.4013,1.1653,.4174;-2.3302,-1.027,.8662;-1.7789,1.7358,.1309;-2.4018,1.0194,.4034;2.7533,1.6444,-.2731;3.2935,.9129,.0438;-1.888,1.8251,-.8193;2.7092,1.5174,-1.2255;-3.1298,-.4873,.8032;-3.6645,-.9076,.1267; -629.11289729 453.39876564 -1082.51166293 -1776.19836646 693.68670353 -1254.48782615 625.37492887 2.00597716 36.000031593264 36.000031593264 72.000063186528 -39.206125414045 -3.289130709926 -42.495256123971 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 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7093 -681.4577 -681.4266 -531.7029 -531.6966 -531.1193 -530.9622 -192.2701 -35.6267 -34.4006 -34.2402 -32.0651 -31.5705 -31.1600 -30.7533 -18.0759 -17.6295 -17.3574 -17.0862 -16.6835 -15.8440 -15.2615 -15.0146 -13.8063 -13.4725 -13.1728 -12.7391 -12.6393 -12.5741 -12.0854 -11.8858 -11.5086 -11.3760 -11.1963 -10.9178 -10.6202 2.4516 2.8227 3.9067 4.7904 5.5716 6.3492 7.2480 7.6396 7.8186 8.5291 9.3223 9.8580 10.8039 13.2331 13.8006 15.0647 21.5008 21.8861 22.5204 23.1629 23.8656 24.9744 25.3038 25.3757 26.0269 26.6537 26.9192 28.3820 29.3061 29.8365 30.0475 30.3045 30.8324 31.2431 31.5903 31.9305 32.4255 33.2827 33.5085 33.6764 34.1309 34.6420 34.9144 35.2640 35.5191 35.7605 36.6162 37.0981 37.5455 37.6829 39.8035 40.4384 41.1941 45.1473 45.6040 45.7058 46.7031 47.1380 47.2351 47.2996 47.5252 47.7545 47.9332 48.1615 48.6687 48.7483 48.8820 49.1746 49.5425 51.6105 52.2948 52.8660 53.3783 54.8624 56.5774 58.3587 63.8449 65.9833 67.0634 67.2917 67.6943 69.2421 69.9382 71.7602 72.6274 73.1538 73.8805 77.3710 81.0444 88.6478 88.8632 89.3805 270.1833 687.2534 688.7178 692.9725 696.8789 890.8224 891.4383 899.8078 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.723735 -0.377605 -0.380419 -0.369705 -0.802768 0.503214 0.511534 0.464554 -0.857122 0.470008 -0.811756 0.454575 0.435633 0.448972 -0.844239 0.431389 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2763 9.3776 9.3804 9.3697 8.8028 0.4968 0.4885 0.5354 8.8571 0.5300 8.8118 0.5454 0.5644 0.5510 8.8442 0.5686 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 0.7237 -0.3776 -0.3804 -0.3697 -0.8028 0.5032 0.5115 0.4646 -0.8571 0.4700 -0.8118 0.4546 0.4356 0.4490 -0.8442 0.4314 3.6314 1.0314 1.0354 1.0390 1.8406 0.7656 0.7612 0.7927 1.7064 0.8026 1.7480 0.7806 0.7926 0.7806 1.6986 0.7952 3.6314 1.0314 1.0354 1.0390 1.8406 0.7656 0.7612 0.7927 1.7064 0.8026 1.7480 0.7806 0.7926 0.7806 1.6986 0.7952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9918 0.9224 0.9903 0.6525 0.6018 0.5342 0.1620 0.2221 0.7161 0.6455 0.7889 0.1566 0.7686 0.7787 0.7958 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005418575 -629.061077573314 -5.04659 4.85213 -0.19446 9.11085 -8.29242 0.81843 1.30273 -2.24652 -0.94379 1.26427 3.21352 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4926,-.7223,-.1689;.1974,-.4946,-1.4981;-.4825,-1.4956,.4439;1.7571,-1.2295,.0027;.4692,.6461,.5648;1.2684,1.1853,.3163;-.4013,1.1653,.4177;-2.3303,-1.0272,.8656;-1.7789,1.7357,.1313;-2.4019,1.0193,.4031;2.7532,1.6443,-.2735;3.2934,.9128,.0433;-1.8878,1.8257,-.8189;2.7089,1.5172,-1.2259;-3.1299,-.4874,.8029;-3.6646,-.9074,.1262; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.3998367308 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 2.051e-02 Time for diagonalization 0.009 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 0.022 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4926,-.7223,-.1689;.1974,-.4946,-1.4981;-.4825,-1.4956,.4439;1.7571,-1.2295,.0027;.4692,.6461,.5648;1.2684,1.1853,.3163;-.4013,1.1653,.4177;-2.3303,-1.0272,.8656;-1.7789,1.7357,.1313;-2.4019,1.0193,.4031;2.7532,1.6443,-.2735;3.2934,.9128,.0433;-1.8878,1.8257,-.8189;2.7089,1.5172,-1.2259;-3.1299,-.4874,.8029;-3.6646,-.9074,.1262; -629.11288887 453.39983673 -1082.51272560 -1776.20031307 693.68758747 -1254.48765360 625.37476473 2.00597741 36.000031549180 36.000031549180 72.000063098360 -39.206138681067 -3.289131868518 -42.495270549584 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 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7096 -681.4574 -681.4271 -531.7028 -531.6969 -531.1181 -530.9604 -192.2703 -35.6268 -34.4006 -34.2404 -32.0651 -31.5706 -31.1598 -30.7531 -18.0759 -17.6295 -17.3574 -17.0859 -16.6831 -15.8441 -15.2616 -15.0146 -13.8063 -13.4723 -13.1727 -12.7392 -12.6392 -12.5739 -12.0854 -11.8857 -11.5088 -11.3761 -11.1963 -10.9175 -10.6197 2.4515 2.8226 3.9061 4.7904 5.5717 6.3493 7.2483 7.6399 7.8184 8.5293 9.3229 9.8583 10.8036 13.2332 13.8009 15.0646 21.5005 21.8862 22.5207 23.1629 23.8655 24.9746 25.3035 25.3758 26.0275 26.6536 26.9203 28.3825 29.3063 29.8362 30.0474 30.3042 30.8323 31.2429 31.5905 31.9314 32.4254 33.2830 33.5086 33.6759 34.1305 34.6415 34.9142 35.2635 35.5187 35.7604 36.6164 37.0979 37.5456 37.6831 39.8043 40.4382 41.1959 45.1471 45.6038 45.7062 46.7031 47.1376 47.2355 47.2999 47.5253 47.7548 47.9335 48.1614 48.6688 48.7482 48.8820 49.1748 49.5433 51.6106 52.2951 52.8668 53.3780 54.8629 56.5777 58.3585 63.8449 65.9853 67.0636 67.2915 67.6965 69.2420 69.9383 71.7603 72.6267 73.1538 73.8812 77.3722 81.0446 88.6474 88.8634 89.3810 270.1831 687.2537 688.7190 692.9749 696.8791 890.8221 891.4388 899.8079 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.723734 -0.377614 -0.380411 -0.369700 -0.802769 0.503210 0.511536 0.464552 -0.857114 0.470011 -0.811759 0.454577 0.435618 0.448973 -0.844218 0.431375 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2763 9.3776 9.3804 9.3697 8.8028 0.4968 0.4885 0.5354 8.8571 0.5300 8.8118 0.5454 0.5644 0.5510 8.8442 0.5686 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 0.7237 -0.3776 -0.3804 -0.3697 -0.8028 0.5032 0.5115 0.4646 -0.8571 0.4700 -0.8118 0.4546 0.4356 0.4490 -0.8442 0.4314 3.6314 1.0314 1.0354 1.0390 1.8406 0.7656 0.7612 0.7927 1.7064 0.8026 1.7480 0.7806 0.7926 0.7806 1.6987 0.7952 3.6314 1.0314 1.0354 1.0390 1.8406 0.7656 0.7612 0.7927 1.7064 0.8026 1.7480 0.7806 0.7926 0.7806 1.6987 0.7952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9918 0.9224 0.9903 0.6525 0.6018 0.5342 0.1621 0.2221 0.7161 0.6455 0.7889 0.1566 0.7686 0.7787 0.7958 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005418571 -629.061069311802 -5.04782 4.85291 -0.19491 9.11145 -8.29241 0.81904 1.29936 -2.24438 -0.94502 1.26565 3.21703 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4926,-.7223,-.1689;.1974,-.4946,-1.4981;-.4825,-1.4956,.4439;1.7571,-1.2295,.0027;.4692,.6461,.5648;1.2684,1.1853,.3163;-.4013,1.1653,.4177;-2.3303,-1.0272,.8656;-1.7789,1.7357,.1313;-2.4019,1.0193,.4031;2.7532,1.6443,-.2735;3.2934,.9128,.0433;-1.8878,1.8257,-.8189;2.7089,1.5172,-1.2259;-3.1299,-.4874,.8029;-3.6646,-.9074,.1262; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.3998367308 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 2.051e-02 Time for diagonalization 0.009 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 0.023 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4926,-.7223,-.1689;.1974,-.4946,-1.4981;-.4825,-1.4956,.4439;1.7571,-1.2295,.0027;.4692,.6461,.5648;1.2684,1.1853,.3163;-.4013,1.1653,.4177;-2.3303,-1.0272,.8656;-1.7789,1.7357,.1313;-2.4019,1.0193,.4031;2.7532,1.6443,-.2735;3.2934,.9128,.0433;-1.8878,1.8257,-.8189;2.7089,1.5172,-1.2259;-3.1299,-.4874,.8029;-3.6646,-.9074,.1262; -629.11289759 453.39983673 -1082.51273432 -1776.20042770 693.68769338 -1254.48781447 625.37491688 2.00597718 36.000031550178 36.000031550178 72.000063100357 -39.206125667115 -3.289131233459 -42.495256900574 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 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7094 -681.4576 -681.4268 -531.7030 -531.6965 -531.1196 -530.9620 -192.2702 -35.6268 -34.4006 -34.2403 -32.0651 -31.5706 -31.1602 -30.7536 -18.0760 -17.6295 -17.3573 -17.0862 -16.6835 -15.8441 -15.2615 -15.0146 -13.8064 -13.4725 -13.1728 -12.7393 -12.6393 -12.5743 -12.0853 -11.8858 -11.5087 -11.3761 -11.1963 -10.9180 -10.6203 2.4515 2.8226 3.9062 4.7905 5.5716 6.3492 7.2483 7.6397 7.8182 8.5292 9.3228 9.8582 10.8036 13.2332 13.8010 15.0647 21.5005 21.8861 22.5206 23.1626 23.8655 24.9745 25.3034 25.3758 26.0271 26.6536 26.9200 28.3824 29.3063 29.8362 30.0474 30.3042 30.8320 31.2429 31.5904 31.9312 32.4253 33.2829 33.5086 33.6758 34.1305 34.6415 34.9142 35.2635 35.5188 35.7604 36.6163 37.0980 37.5456 37.6831 39.8042 40.4382 41.1958 45.1471 45.6039 45.7061 46.7032 47.1375 47.2355 47.2998 47.5250 47.7545 47.9332 48.1610 48.6686 48.7479 48.8820 49.1747 49.5429 51.6104 52.2949 52.8667 53.3778 54.8628 56.5778 58.3585 63.8450 65.9849 67.0637 67.2915 67.6962 69.2420 69.9383 71.7604 72.6263 73.1536 73.8809 77.3720 81.0446 88.6475 88.8635 89.3810 270.1832 687.2534 688.7183 692.9737 696.8787 890.8223 891.4387 899.8080 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.723736 -0.377615 -0.380408 -0.369701 -0.802770 0.503210 0.511540 0.464554 -0.857124 0.470012 -0.811757 0.454576 0.435621 0.448972 -0.844222 0.431378 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2763 9.3776 9.3804 9.3697 8.8028 0.4968 0.4885 0.5354 8.8571 0.5300 8.8118 0.5454 0.5644 0.5510 8.8442 0.5686 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 0.7237 -0.3776 -0.3804 -0.3697 -0.8028 0.5032 0.5115 0.4646 -0.8571 0.4700 -0.8118 0.4546 0.4356 0.4490 -0.8442 0.4314 3.6314 1.0314 1.0354 1.0390 1.8406 0.7656 0.7612 0.7927 1.7064 0.8026 1.7480 0.7806 0.7926 0.7806 1.6987 0.7952 3.6314 1.0314 1.0354 1.0390 1.8406 0.7656 0.7612 0.7927 1.7064 0.8026 1.7480 0.7806 0.7926 0.7806 1.6987 0.7952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9918 0.9224 0.9903 0.6525 0.6018 0.5342 0.1621 0.2221 0.7161 0.6455 0.7889 0.1566 0.7686 0.7787 0.7958 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005418571 -629.061078032486 -5.04782 4.85291 -0.19491 9.11145 -8.29243 0.81901 1.29936 -2.24436 -0.94500 1.26562 3.21695