Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2443,-1.3871,-.399;-1.3249,-2.2431,-.5065;.9494,-2.0633,-.6956;-.4014,-.3045,-1.2726;-.1803,-.9017,1.0118;.6703,-.4297,1.3006;-1.0348,-.3092,1.3139;1.5273,2.3514,-.5541;-3.6391,-.2021,-1.0595;-2.1103,.4756,1.5912;-1.9126,1.3926,1.2845;1.9416,.3961,1.6695;1.7917,1.308,1.3618;-2.8385,.135,1.0253;2.654,.0526,1.1117;1.3378,2.7824,.3261;1.8576,3.5883,.3539;-3.7706,-.6923,-.2441;-3.2082,-1.4708,-.3474;3.2888,-.6935,-.6264;4.0934,-1.1726,-.8313;2.5554,-1.3267,-.714;1.8846,1.4515,-1.8634;1.0771,.9554,-2.0318;2.524,.7738,-1.5908;-1.4084,2.9282,.771;-1.5334,3.5792,1.4629;-.4524,2.9241,.5745; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 950.3318530885 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 1.958e-02 Time for diagonalization 0.013 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 0.025 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2443,-1.3871,-.399;-1.3249,-2.2431,-.5065;.9494,-2.0633,-.6956;-.4014,-.3045,-1.2726;-.1803,-.9017,1.0118;.6703,-.4297,1.3006;-1.0348,-.3092,1.3139;1.5273,2.3514,-.5541;-3.6391,-.2021,-1.0595;-2.1103,.4756,1.5912;-1.9126,1.3926,1.2845;1.9416,.3961,1.6695;1.7917,1.308,1.3618;-2.8385,.135,1.0253;2.654,.0526,1.1117;1.3378,2.7824,.3261;1.8576,3.5883,.3539;-3.7706,-.6923,-.2441;-3.2082,-1.4708,-.3474;3.2888,-.6935,-.6264;4.0934,-1.1726,-.8313;2.5554,-1.3267,-.714;1.8846,1.4515,-1.8634;1.0771,.9554,-2.0318;2.524,.7738,-1.5908;-1.4084,2.9282,.771;-1.5334,3.5792,1.4629;-.4524,2.9241,.5745; -934.27194445 950.33185309 -1884.60379754 -3188.76872085 1304.16492331 -1862.90234338 928.63039893 2.00607512 56.000009832443 56.000009832443 112.000019664887 -59.251375517366 -5.083298595485 -64.334674112851 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8706 -681.6502 -681.5187 -531.2575 -531.0677 -530.9244 -530.6997 -530.6323 -530.5780 -530.5720 -530.3516 -192.2559 -35.6990 -34.4757 -34.3014 -31.3995 -31.2710 -31.1118 -30.7514 -30.6180 -30.5521 -30.3620 -29.9995 -17.7704 -17.3370 -17.2659 -17.0439 -16.5582 -16.5324 -16.4611 -16.4215 -16.2257 -15.9034 -15.3009 -15.0574 -13.8488 -13.5911 -13.3201 -13.1253 -12.9564 -12.7684 -12.5789 -12.4291 -12.3495 -12.1751 -11.7988 -11.7656 -11.5122 -11.2190 -11.0352 -10.8774 -10.4987 -10.4050 -10.3544 -10.3327 -10.0713 2.2196 2.9892 3.4040 3.9609 4.6421 4.9755 5.8268 6.1313 6.4418 7.0020 7.3374 7.6921 8.1526 8.3351 8.5412 9.0415 9.0853 9.5578 10.2029 10.7143 11.6953 13.0041 14.1990 14.9457 21.4437 22.2086 22.4454 22.6823 23.2375 23.5056 23.8444 23.9975 24.3157 24.5667 25.1041 25.2766 25.5503 25.7187 26.1982 26.3561 26.7706 27.0961 27.6099 27.9681 28.2116 28.4914 29.0596 29.2452 29.8151 29.9682 30.4995 30.7187 30.8348 31.1515 31.5619 31.7168 31.9053 32.3961 32.6177 32.7877 33.0684 33.2056 33.7670 33.8263 34.2194 34.2422 34.4628 35.1425 35.5546 35.8940 36.3941 36.7575 36.8375 37.3008 37.6726 38.6988 40.3559 40.9112 41.1508 41.8846 42.2291 45.0944 45.8937 46.4307 47.0757 47.2642 47.4037 47.5391 47.5687 47.7427 47.8740 47.9340 47.9838 48.0757 48.0990 48.1572 48.2840 48.3773 48.4574 48.5072 48.6873 48.7638 48.9745 49.1538 49.3230 49.3805 50.2221 50.5783 51.5408 52.0968 52.5183 52.9828 53.2265 53.4662 53.8053 54.0009 54.6833 55.4350 57.0227 60.7081 65.6610 66.5228 66.7117 67.1638 67.6122 67.9556 68.7263 69.2385 69.4616 69.8222 71.4184 72.8554 73.1065 73.2979 73.6554 74.2169 75.4166 75.6150 76.8094 80.8649 83.2339 88.1372 89.0528 89.4112 270.6239 687.2271 688.6910 690.6588 691.9238 692.3441 695.1699 696.1060 698.9484 890.4773 891.5903 899.4017 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.730074 -0.372449 -0.394741 -0.397580 -0.803614 0.505679 0.520047 0.470862 0.431880 -0.909222 0.465816 -0.879016 0.452128 0.464439 0.446904 -0.885470 0.433614 -0.834018 0.459285 -0.873834 0.440308 0.474490 -0.873072 0.455594 0.450577 -0.861641 0.424403 0.458559 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2699 9.3724 9.3947 9.3976 8.8036 0.4943 0.4800 0.5291 0.5681 8.9092 0.5342 8.8790 0.5479 0.5356 0.5531 8.8855 0.5664 8.8340 0.5407 8.8738 0.5597 0.5255 8.8731 0.5444 0.5494 8.8616 0.5756 0.5414 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7301 -0.3724 -0.3947 -0.3976 -0.8036 0.5057 0.5200 0.4709 0.4319 -0.9092 0.4658 -0.8790 0.4521 0.4644 0.4469 -0.8855 0.4336 -0.8340 0.4593 -0.8738 0.4403 0.4745 -0.8731 0.4556 0.4506 -0.8616 0.4244 0.4586 3.6163 1.0409 1.0191 1.0132 1.8247 0.7705 0.7423 0.8034 0.7948 1.6669 0.8091 1.6873 0.8154 0.8086 0.8123 1.6818 0.7940 1.7110 0.7935 1.6849 0.7900 0.7874 1.6870 0.7967 0.8136 1.6721 0.8000 0.8089 3.6163 1.0409 1.0191 1.0132 1.8247 0.7705 0.7423 0.8034 0.7948 1.6669 0.8091 1.6873 0.8154 0.8086 0.8123 1.6818 0.7940 1.7110 0.7935 1.6849 0.7900 0.7874 1.6870 0.7967 0.8136 1.6721 0.8000 0.8089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9461 0.8728 0.9169 0.7726 0.1047 0.5454 0.4468 0.2159 0.2916 0.6079 0.1922 0.7945 0.6436 0.6612 0.1617 0.6937 0.7237 0.1191 0.1460 0.7912 0.1241 0.7315 0.7869 0.6750 0.1038 0.7390 0.7093 0.8002 0.6833 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011746952 -934.181891613490 4.65915 -2.98939 1.66976 16.71703 -15.03450 1.68253 5.48339 -5.77531 -0.29191 2.38835 6.07070 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2462,-1.3844,-.3985;-1.3246,-2.2423,-.5135;.9487,-2.0567,-.6971;-.4021,-.2993,-1.2701;-.1805,-.9036,1.0142;.671,-.4322,1.3012;-1.0346,-.3104,1.3172;1.5432,2.3492,-.5556;-3.639,-.2009,-1.0579;-2.1121,.4735,1.5918;-1.9141,1.3924,1.2892;1.9419,.3958,1.6696;1.7927,1.3076,1.3598;-2.8421,.1365,1.0265;2.6538,.0502,1.1117;1.3344,2.78,.3202;1.855,3.5851,.3575;-3.7702,-.6928,-.2437;-3.2076,-1.47,-.3478;3.2879,-.6895,-.6308;4.0931,-1.1696,-.8325;2.5559,-1.3261,-.7017;1.8827,1.45,-1.8688;1.0754,.9473,-2.0291;2.5286,.7789,-1.5927;-1.4097,2.927,.7694;-1.5341,3.5787,1.4611;-.4536,2.923,.5728; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 950.4679065670 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 1.961e-02 Time for diagonalization 0.010 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 0.021 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2462,-1.3844,-.3985;-1.3246,-2.2423,-.5135;.9487,-2.0567,-.6971;-.4021,-.2993,-1.2701;-.1805,-.9036,1.0142;.671,-.4322,1.3012;-1.0346,-.3104,1.3172;1.5432,2.3492,-.5556;-3.639,-.2009,-1.0579;-2.1121,.4735,1.5918;-1.9141,1.3924,1.2892;1.9419,.3958,1.6696;1.7927,1.3076,1.3598;-2.8421,.1365,1.0265;2.6538,.0502,1.1117;1.3344,2.78,.3202;1.855,3.5851,.3575;-3.7702,-.6928,-.2437;-3.2076,-1.47,-.3478;3.2879,-.6895,-.6308;4.0931,-1.1696,-.8325;2.5559,-1.3261,-.7017;1.8827,1.45,-1.8688;1.0754,.9473,-2.0291;2.5286,.7789,-1.5927;-1.4097,2.927,.7694;-1.5341,3.5787,1.4611;-.4536,2.923,.5728; -934.27201762 950.46790657 -1884.73992419 -3189.04501273 1304.30508854 -1862.89513289 928.62311527 2.00608309 55.999994476879 55.999994476879 111.999988953758 -59.250475358439 -5.083265036416 -64.333740394854 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8644 -681.6431 -681.5277 -531.2678 -531.0647 -530.9460 -530.6828 -530.6433 -530.5693 -530.5673 -530.3495 -192.2601 -35.7007 -34.4734 -34.3001 -31.4035 -31.2727 -31.1096 -30.7505 -30.6016 -30.5502 -30.3561 -29.9988 -17.7737 -17.3427 -17.2697 -17.0313 -16.5547 -16.5208 -16.4584 -16.4222 -16.2277 -15.9018 -15.2990 -15.0605 -13.8433 -13.5953 -13.3183 -13.1235 -12.9622 -12.7612 -12.5817 -12.4284 -12.3448 -12.1697 -11.7992 -11.7614 -11.5114 -11.2273 -11.0372 -10.8735 -10.4886 -10.4012 -10.3618 -10.3330 -10.0697 2.2186 2.9876 3.4086 3.9614 4.6569 4.9604 5.8280 6.1304 6.4444 7.0013 7.3421 7.6786 8.1463 8.3375 8.5435 9.0558 9.0909 9.5575 10.1902 10.7120 11.6881 12.9895 14.2015 14.9390 21.4368 22.2077 22.4385 22.7103 23.2327 23.5093 23.8432 23.9971 24.3088 24.5565 25.0963 25.2677 25.5434 25.7173 26.1986 26.3513 26.7702 27.1011 27.5955 27.9401 28.2112 28.5023 29.0544 29.2597 29.8205 29.9903 30.5004 30.7106 30.8698 31.1483 31.5597 31.7175 31.9019 32.3945 32.6174 32.7570 33.0596 33.2042 33.7600 33.8303 34.2362 34.2403 34.4633 35.1389 35.5595 35.8834 36.3911 36.7528 36.8332 37.3126 37.6683 38.6833 40.3611 40.9250 41.2114 41.8820 42.2167 45.0661 45.9388 46.4478 47.0772 47.2784 47.4082 47.5300 47.5803 47.7391 47.8726 47.9341 47.9872 48.0715 48.1109 48.1717 48.2764 48.3809 48.4604 48.4984 48.6865 48.7669 48.9878 49.1400 49.3274 49.3833 50.2299 50.5791 51.5380 52.0827 52.5074 52.9731 53.2313 53.4591 53.8061 53.9879 54.6700 55.4367 57.0005 60.7098 65.6625 66.4980 66.6859 67.1427 67.6283 67.9766 68.7091 69.2492 69.4833 69.8143 71.3988 72.8719 73.1197 73.2577 73.6500 74.2252 75.4284 75.6365 76.7639 80.8169 83.2272 88.1166 89.0861 89.3981 270.6134 687.2352 688.6926 690.6611 691.9249 692.3564 695.1953 696.0781 698.9227 890.4809 891.5937 899.3892 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.730496 -0.372309 -0.394534 -0.397690 -0.803666 0.505641 0.520218 0.470677 0.431992 -0.909419 0.465766 -0.878671 0.451804 0.464626 0.446379 -0.885476 0.433155 -0.834174 0.459358 -0.874084 0.440321 0.474619 -0.873365 0.456125 0.450648 -0.861491 0.424057 0.458999 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2695 9.3723 9.3945 9.3977 8.8037 0.4944 0.4798 0.5293 0.5680 8.9094 0.5342 8.8787 0.5482 0.5354 0.5536 8.8855 0.5668 8.8342 0.5406 8.8741 0.5597 0.5254 8.8734 0.5439 0.5494 8.8615 0.5759 0.5410 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7305 -0.3723 -0.3945 -0.3977 -0.8037 0.5056 0.5202 0.4707 0.4320 -0.9094 0.4658 -0.8787 0.4518 0.4646 0.4464 -0.8855 0.4332 -0.8342 0.4594 -0.8741 0.4403 0.4746 -0.8734 0.4561 0.4506 -0.8615 0.4241 0.4590 3.6156 1.0414 1.0191 1.0132 1.8252 0.7705 0.7421 0.8038 0.7947 1.6666 0.8092 1.6874 0.8158 0.8084 0.8128 1.6814 0.7943 1.7109 0.7934 1.6847 0.7901 0.7874 1.6871 0.7967 0.8132 1.6724 0.8002 0.8085 3.6156 1.0414 1.0191 1.0132 1.8252 0.7705 0.7421 0.8038 0.7947 1.6666 0.8092 1.6874 0.8158 0.8084 0.8128 1.6814 0.7943 1.7109 0.7934 1.6847 0.7901 0.7874 1.6871 0.7967 0.8132 1.6724 0.8002 0.8085 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9465 0.8727 0.9159 0.7724 0.1049 0.5456 0.4470 0.2157 0.2913 0.6070 0.1935 0.7944 0.6435 0.6611 0.1618 0.6937 0.7238 0.1195 0.1459 0.7916 0.1238 0.7315 0.7869 0.6747 0.1035 0.7378 0.7093 0.8004 0.6831 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011749183 -934.181885347964 4.68165 -2.99911 1.68254 16.68528 -15.01153 1.67375 5.52378 -5.77902 -0.25524 2.38695 6.06714 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2472,-1.3802,-.3974;-1.3235,-2.2397,-.5204;.9497,-2.0478,-.6968;-.403,-.2911,-1.265;-.1825,-.9058,1.018;.6692,-.4344,1.3041;-1.0372,-.313,1.321;1.5324,2.3437,-.56;-3.6388,-.1986,-1.0555;-2.1138,.4722,1.5939;-1.9149,1.3903,1.2883;1.942,.3935,1.6714;1.7906,1.3049,1.3604;-2.8449,.1347,1.0307;2.6548,.0491,1.1136;1.3356,2.7745,.3185;1.8567,3.5794,.3492;-3.7705,-.6925,-.2428;-3.2077,-1.4689,-.3477;3.2904,-.6869,-.6243;4.0938,-1.1674,-.833;2.555,-1.3173,-.7074;1.8883,1.4496,-1.8702;1.0795,.9463,-2.0284;2.5352,.7788,-1.5949;-1.4098,2.9252,.769;-1.5311,3.5791,1.4594;-.4543,2.9197,.5685; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 950.6801669622 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 1.964e-02 Time for diagonalization 0.013 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 0.025 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2472,-1.3802,-.3974;-1.3235,-2.2397,-.5204;.9497,-2.0478,-.6968;-.403,-.2911,-1.265;-.1825,-.9058,1.018;.6692,-.4344,1.3041;-1.0372,-.313,1.321;1.5324,2.3437,-.56;-3.6388,-.1986,-1.0555;-2.1138,.4722,1.5939;-1.9149,1.3903,1.2883;1.942,.3935,1.6714;1.7906,1.3049,1.3604;-2.8449,.1347,1.0307;2.6548,.0491,1.1136;1.3356,2.7745,.3185;1.8567,3.5794,.3492;-3.7705,-.6925,-.2428;-3.2077,-1.4689,-.3477;3.2904,-.6869,-.6243;4.0938,-1.1674,-.833;2.555,-1.3173,-.7074;1.8883,1.4496,-1.8702;1.0795,.9463,-2.0284;2.5352,.7788,-1.5949;-1.4098,2.9252,.769;-1.5311,3.5791,1.4594;-.4543,2.9197,.5685; -934.27208865 950.68016696 -1884.95225562 -3189.46344588 1304.51119026 -1862.89137342 928.61928477 2.00608732 55.999985753023 55.999985753023 111.999971506046 -59.250009469040 -5.083277069205 -64.333286538245 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8691 -681.6490 -681.5368 -531.2692 -531.0605 -530.9518 -530.6857 -530.6245 -530.5745 -530.5704 -530.3556 -192.2670 -35.7073 -34.4797 -34.3049 -31.4023 -31.2756 -31.1087 -30.7489 -30.6010 -30.5486 -30.3475 -30.0023 -17.7760 -17.3469 -17.2711 -17.0315 -16.5527 -16.5194 -16.4626 -16.4078 -16.2354 -15.9049 -15.3032 -15.0671 -13.8417 -13.5975 -13.3219 -13.1263 -12.9640 -12.7644 -12.5834 -12.4278 -12.3498 -12.1732 -11.8013 -11.7643 -11.5170 -11.2316 -11.0375 -10.8706 -10.4842 -10.4031 -10.3554 -10.3376 -10.0726 2.2204 2.9895 3.4071 3.9606 4.6454 4.9690 5.8307 6.1316 6.4494 6.9866 7.3381 7.6807 8.1537 8.3320 8.5386 9.0594 9.0993 9.5502 10.1864 10.7034 11.6776 12.9791 14.2014 14.9292 21.4426 22.1973 22.4447 22.6897 23.2311 23.5075 23.8388 23.9934 24.3176 24.5472 25.0907 25.2690 25.5440 25.7156 26.1943 26.3582 26.7665 27.0973 27.5828 27.9726 28.2053 28.4988 29.0518 29.2498 29.8159 29.9720 30.5049 30.7145 30.8452 31.1492 31.5621 31.7155 31.8970 32.4018 32.6184 32.7730 33.0664 33.1960 33.7514 33.8243 34.2312 34.2457 34.4522 35.1478 35.5666 35.8958 36.3968 36.7462 36.8391 37.3184 37.6615 38.6842 40.3457 40.9180 41.1861 41.8596 42.2245 45.0483 45.9508 46.4464 47.0726 47.2801 47.4097 47.5305 47.5732 47.7416 47.8691 47.9337 47.9888 48.0741 48.1066 48.1613 48.2870 48.3837 48.4583 48.5093 48.6820 48.7643 48.9874 49.1265 49.3238 49.3839 50.2263 50.5845 51.5375 52.0683 52.5073 52.9792 53.2166 53.4598 53.8117 53.9852 54.6675 55.4318 56.9885 60.7048 65.6534 66.4741 66.6600 67.1548 67.6360 67.9602 68.7236 69.2361 69.4528 69.7993 71.3897 72.8814 73.0755 73.2765 73.6478 74.2662 75.4542 75.6156 76.7232 80.7960 83.2173 88.0963 89.0917 89.3888 270.5950 687.2350 688.6908 690.6602 691.9334 692.3506 695.2100 696.0671 698.9121 890.4767 891.5912 899.3765 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.730537 -0.372156 -0.394358 -0.398266 -0.803662 0.505738 0.520240 0.470632 0.432091 -0.909316 0.465888 -0.879011 0.451905 0.464679 0.446795 -0.885679 0.433315 -0.834326 0.459392 -0.874114 0.440361 0.474656 -0.872963 0.455801 0.450362 -0.861529 0.424222 0.458766 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2695 9.3722 9.3944 9.3983 8.8037 0.4943 0.4798 0.5294 0.5679 8.9093 0.5341 8.8790 0.5481 0.5353 0.5532 8.8857 0.5667 8.8343 0.5406 8.8741 0.5596 0.5253 8.8730 0.5442 0.5496 8.8615 0.5758 0.5412 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7305 -0.3722 -0.3944 -0.3983 -0.8037 0.5057 0.5202 0.4706 0.4321 -0.9093 0.4659 -0.8790 0.4519 0.4647 0.4468 -0.8857 0.4333 -0.8343 0.4594 -0.8741 0.4404 0.4747 -0.8730 0.4558 0.4504 -0.8615 0.4242 0.4588 3.6156 1.0418 1.0192 1.0125 1.8254 0.7705 0.7420 0.8038 0.7946 1.6669 0.8090 1.6874 0.8156 0.8084 0.8125 1.6813 0.7942 1.7107 0.7934 1.6850 0.7900 0.7874 1.6875 0.7969 0.8137 1.6723 0.8001 0.8087 3.6156 1.0418 1.0192 1.0125 1.8254 0.7705 0.7420 0.8038 0.7946 1.6669 0.8090 1.6874 0.8156 0.8084 0.8125 1.6813 0.7942 1.7107 0.7934 1.6850 0.7900 0.7874 1.6875 0.7969 0.8137 1.6723 0.8001 0.8087 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9470 0.8727 0.9149 0.7726 0.1051 0.5455 0.4470 0.2159 0.2912 0.6068 0.1937 0.7943 0.6435 0.6613 0.1617 0.6936 0.7234 0.1194 0.1457 0.7915 0.1239 0.7316 0.7868 0.6744 0.1039 0.7378 0.7093 0.8003 0.6833 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011756387 -934.181888656490 4.67120 -3.00284 1.66837 16.63815 -14.96966 1.66849 5.50511 -5.77973 -0.27462 2.37544 6.03789 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2469,-1.3712,-.3971;-1.323,-2.2293,-.5286;.9515,-2.0351,-.6989;-.4024,-.2744,-1.2559;-.1857,-.9077,1.0222;.6664,-.4374,1.3093;-1.0405,-.3149,1.3259;1.534,2.3375,-.5651;-3.64,-.1958,-1.0517;-2.116,.4704,1.5984;-1.9161,1.3874,1.2904;1.9409,.391,1.6726;1.7886,1.3012,1.3586;-2.846,.1317,1.0346;2.6546,.0464,1.116;1.3342,2.768,.3134;1.8555,3.5727,.3453;-3.7723,-.6933,-.2412;-3.2088,-1.469,-.3484;3.2951,-.6824,-.6221;4.0967,-1.1654,-.8314;2.5569,-1.3099,-.706;1.891,1.4467,-1.8752;1.083,.9417,-2.03;2.5392,.7777,-1.5987;-1.4109,2.9207,.7671;-1.5288,3.577,1.4556;-.4561,2.9131,.5634; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 951.1811422277 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 1.965e-02 Time for diagonalization 0.011 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 0.023 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2469,-1.3712,-.3971;-1.323,-2.2293,-.5286;.9515,-2.0351,-.6989;-.4024,-.2744,-1.2559;-.1857,-.9077,1.0222;.6664,-.4374,1.3093;-1.0405,-.3149,1.3259;1.534,2.3375,-.5651;-3.64,-.1958,-1.0517;-2.116,.4704,1.5984;-1.9161,1.3874,1.2904;1.9409,.391,1.6726;1.7886,1.3012,1.3586;-2.846,.1317,1.0346;2.6546,.0464,1.116;1.3342,2.768,.3134;1.8555,3.5727,.3453;-3.7723,-.6933,-.2412;-3.2088,-1.469,-.3484;3.2951,-.6824,-.6221;4.0967,-1.1654,-.8314;2.5569,-1.3099,-.706;1.891,1.4467,-1.8752;1.083,.9417,-2.03;2.5392,.7777,-1.5987;-1.4109,2.9207,.7671;-1.5288,3.577,1.4556;-.4561,2.9131,.5634; -934.27219750 951.18114223 -1885.45333972 -3190.45714603 1305.00380631 -1862.89246551 928.62026801 2.00608637 55.999968632157 55.999968632157 111.999937264315 -59.250031989742 -5.083360475801 -64.333392465543 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8835 -681.6558 -681.5466 -531.2699 -531.0534 -530.9539 -530.6845 -530.6221 -530.5732 -530.5672 -530.3591 -192.2760 -35.7165 -34.4934 -34.3123 -31.4030 -31.2776 -31.1043 -30.7478 -30.5997 -30.5471 -30.3435 -30.0054 -17.7806 -17.3521 -17.2726 -17.0203 -16.5495 -16.5195 -16.4629 -16.4011 -16.2382 -15.9069 -15.3107 -15.0765 -13.8381 -13.6012 -13.3252 -13.1313 -12.9706 -12.7695 -12.5896 -12.4271 -12.3566 -12.1778 -11.8063 -11.7678 -11.5254 -11.2371 -11.0376 -10.8638 -10.4809 -10.4009 -10.3536 -10.3367 -10.0755 2.2238 2.9920 3.4084 3.9647 4.6566 4.9713 5.8299 6.1331 6.4520 6.9890 7.3399 7.6818 8.1570 8.3262 8.5422 9.0654 9.1013 9.5535 10.1850 10.6938 11.6687 12.9653 14.1934 14.9153 21.4412 22.1854 22.4489 22.6893 23.2222 23.5114 23.8355 23.9974 24.3185 24.5351 25.0850 25.2687 25.5417 25.7136 26.1934 26.3573 26.7658 27.1009 27.5903 27.9805 28.2037 28.4978 29.0553 29.2519 29.8172 29.9751 30.5055 30.7147 30.8580 31.1532 31.5703 31.7190 31.8953 32.4098 32.6368 32.7675 33.0732 33.1850 33.7577 33.8271 34.2368 34.2551 34.4412 35.1435 35.5773 35.9081 36.4099 36.7365 36.8470 37.3070 37.6527 38.6892 40.3320 40.9265 41.1759 41.8462 42.2261 45.0511 45.9289 46.4127 47.0701 47.2752 47.4141 47.5303 47.5789 47.7440 47.8685 47.9365 47.9897 48.0756 48.1071 48.1635 48.2899 48.3865 48.4639 48.5131 48.6764 48.7682 48.9734 49.1277 49.3165 49.3779 50.2192 50.5877 51.5325 52.0547 52.5196 52.9872 53.2183 53.4624 53.8072 53.9976 54.6756 55.4069 56.9937 60.6899 65.6524 66.4973 66.6545 67.1612 67.6499 67.9669 68.7324 69.2421 69.4590 69.7929 71.3824 72.8859 73.0932 73.2873 73.6565 74.2819 75.4626 75.6263 76.6888 80.7918 83.2143 88.0904 89.0611 89.3883 270.5835 687.2415 688.6900 690.6659 691.9426 692.3639 695.2326 696.0695 698.9140 890.4649 891.5828 899.3695 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.730569 -0.371927 -0.394298 -0.398646 -0.803536 0.505873 0.520198 0.470597 0.432102 -0.909049 0.466009 -0.879228 0.451898 0.464619 0.446767 -0.885742 0.433138 -0.834256 0.459314 -0.874094 0.440397 0.474525 -0.873064 0.456020 0.450253 -0.861511 0.424172 0.458900 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2694 9.3719 9.3943 9.3986 8.8035 0.4941 0.4798 0.5294 0.5679 8.9090 0.5340 8.8792 0.5481 0.5354 0.5532 8.8857 0.5669 8.8343 0.5407 8.8741 0.5596 0.5255 8.8731 0.5440 0.5497 8.8615 0.5758 0.5411 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7306 -0.3719 -0.3943 -0.3986 -0.8035 0.5059 0.5202 0.4706 0.4321 -0.9090 0.4660 -0.8792 0.4519 0.4646 0.4468 -0.8857 0.4331 -0.8343 0.4593 -0.8741 0.4404 0.4745 -0.8731 0.4560 0.4503 -0.8615 0.4242 0.4589 3.6156 1.0422 1.0194 1.0121 1.8257 0.7703 0.7420 0.8038 0.7946 1.6673 0.8089 1.6871 0.8157 0.8085 0.8125 1.6811 0.7943 1.7108 0.7935 1.6851 0.7900 0.7875 1.6876 0.7969 0.8138 1.6724 0.8002 0.8086 3.6156 1.0422 1.0194 1.0121 1.8257 0.7703 0.7420 0.8038 0.7946 1.6673 0.8089 1.6871 0.8157 0.8085 0.8125 1.6811 0.7943 1.7108 0.7935 1.6851 0.7900 0.7875 1.6876 0.7969 0.8138 1.6724 0.8002 0.8086 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9474 0.8726 0.9137 0.7729 0.1052 0.5459 0.4466 0.2153 0.2917 0.6063 0.1943 0.7943 0.6433 0.6614 0.1617 0.6935 0.7234 0.1196 0.1458 0.7916 0.1237 0.7317 0.7868 0.6743 0.1041 0.7372 0.7093 0.8003 0.6832 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011769168 -934.181859465791 4.66829 -3.00105 1.66724 16.53341 -14.88373 1.64968 5.50544 -5.78039 -0.27495 2.36151 6.00247 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2463,-1.3337,-.3966;-1.3233,-2.1848,-.5618;.9546,-1.9878,-.7099;-.3954,-.2102,-1.2242;-.1944,-.9128,1.0371;.659,-.448,1.328;-1.0485,-.3185,1.3454;1.5356,2.3139,-.5857;-3.6504,-.1861,-1.0355;-2.1254,.4604,1.6166;-1.9247,1.3767,1.3071;1.937,.3831,1.6803;1.7802,1.2884,1.3541;-2.8538,.1216,1.0506;2.6535,.0377,1.1278;1.3299,2.7416,.2942;1.8494,3.5475,.3288;-3.7806,-.6957,-.232;-3.2135,-1.4674,-.3508;3.3108,-.669,-.6172;4.1095,-1.1581,-.8222;2.5681,-1.2921,-.6968;1.9063,1.4389,-1.8973;1.1,.9297,-2.0438;2.5567,.7761,-1.6121;-1.4149,2.898,.7561;-1.5238,3.5636,1.4373;-.4618,2.8843,.545; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.9198135359 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 1.975e-02 Time for diagonalization 0.013 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 0.026 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2463,-1.3337,-.3966;-1.3233,-2.1848,-.5618;.9546,-1.9878,-.7099;-.3954,-.2102,-1.2242;-.1944,-.9128,1.0371;.659,-.448,1.328;-1.0485,-.3185,1.3454;1.5356,2.3139,-.5857;-3.6504,-.1861,-1.0355;-2.1254,.4604,1.6166;-1.9247,1.3767,1.3071;1.937,.3831,1.6803;1.7802,1.2884,1.3541;-2.8538,.1216,1.0506;2.6535,.0377,1.1278;1.3299,2.7416,.2942;1.8494,3.5475,.3288;-3.7806,-.6957,-.232;-3.2135,-1.4674,-.3508;3.3108,-.669,-.6172;4.1095,-1.1581,-.8222;2.5681,-1.2921,-.6968;1.9063,1.4389,-1.8973;1.1,.9297,-2.0438;2.5567,.7761,-1.6121;-1.4149,2.898,.7561;-1.5238,3.5636,1.4373;-.4618,2.8843,.545; -934.27238718 952.91981354 -1887.19220071 -3193.92802299 1306.73582228 -1862.89108453 928.61869735 2.00608828 55.999943851944 55.999943851944 111.999887703888 -59.249454516700 -5.083545833048 -64.333000349748 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9155 -681.6669 -681.5715 -531.2662 -531.0290 -530.9606 -530.6663 -530.6146 -530.5687 -530.5629 -530.3740 -192.2991 -35.7348 -34.5200 -34.3251 -31.4043 -31.2781 -31.0879 -30.7457 -30.5925 -30.5398 -30.3286 -30.0128 -17.7884 -17.3593 -17.2685 -16.9841 -16.5390 -16.5147 -16.4610 -16.3796 -16.2403 -15.9077 -15.3210 -15.0961 -13.8229 -13.6120 -13.3272 -13.1396 -12.9910 -12.7791 -12.6049 -12.4250 -12.3692 -12.1829 -11.8138 -11.7756 -11.5410 -11.2557 -11.0326 -10.8426 -10.4601 -10.3965 -10.3480 -10.3342 -10.0831 2.2358 2.9991 3.4165 3.9749 4.6960 4.9713 5.8320 6.1343 6.4641 7.0017 7.3397 7.6771 8.1738 8.3170 8.5512 9.0710 9.0995 9.5586 10.1724 10.6538 11.6488 12.9191 14.1533 14.8669 21.4329 22.1522 22.4704 22.6890 23.1960 23.5285 23.8230 24.0181 24.3268 24.4953 25.0653 25.2692 25.5353 25.7146 26.1877 26.3697 26.7591 27.1163 27.6081 27.9771 28.2107 28.4933 29.0641 29.2626 29.8053 29.9838 30.5013 30.7119 30.8939 31.1720 31.5837 31.7187 31.8703 32.4193 32.7128 32.7895 33.1074 33.1529 33.7784 33.8461 34.2581 34.2740 34.4316 35.1310 35.6189 35.9491 36.4592 36.7139 36.8822 37.3010 37.6340 38.7199 40.2942 40.9302 41.1360 41.8007 42.2179 45.0274 45.9135 46.3421 47.0717 47.2656 47.4374 47.5280 47.5950 47.7559 47.8686 47.9393 47.9913 48.0752 48.1052 48.1677 48.3007 48.3971 48.4802 48.5248 48.6547 48.7804 48.9504 49.1165 49.3011 49.3685 50.1921 50.5861 51.5104 52.0006 52.5581 52.9998 53.2290 53.4630 53.7838 54.0417 54.6879 55.3468 56.9851 60.6643 65.6401 66.5276 66.6427 67.1635 67.6822 67.9917 68.7178 69.2487 69.4638 69.7642 71.3302 72.8938 73.1541 73.3236 73.6743 74.2933 75.4751 75.6927 76.5769 80.7315 83.2089 88.0395 88.9953 89.3770 270.5411 687.2494 688.6826 690.6661 691.9499 692.4172 695.3122 696.0554 698.9143 890.4378 891.5541 899.3259 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.730667 -0.371645 -0.394386 -0.399760 -0.802909 0.506210 0.520042 0.470414 0.432111 -0.908407 0.466248 -0.879555 0.452124 0.464722 0.446267 -0.885943 0.432660 -0.834151 0.459124 -0.873634 0.440256 0.473953 -0.873000 0.456624 0.450071 -0.861247 0.423794 0.459352 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2693 9.3716 9.3944 9.3998 8.8029 0.4938 0.4800 0.5296 0.5679 8.9084 0.5338 8.8796 0.5479 0.5353 0.5537 8.8859 0.5673 8.8342 0.5409 8.8736 0.5597 0.5260 8.8730 0.5434 0.5499 8.8612 0.5762 0.5406 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7307 -0.3716 -0.3944 -0.3998 -0.8029 0.5062 0.5200 0.4704 0.4321 -0.9084 0.4662 -0.8796 0.4521 0.4647 0.4463 -0.8859 0.4327 -0.8342 0.4591 -0.8736 0.4403 0.4740 -0.8730 0.4566 0.4501 -0.8612 0.4238 0.4594 3.6153 1.0429 1.0192 1.0111 1.8273 0.7697 0.7418 0.8042 0.7946 1.6685 0.8088 1.6867 0.8155 0.8085 0.8129 1.6807 0.7947 1.7111 0.7936 1.6855 0.7902 0.7878 1.6886 0.7967 0.8140 1.6729 0.8004 0.8083 3.6153 1.0429 1.0192 1.0111 1.8273 0.7697 0.7418 0.8042 0.7946 1.6685 0.8088 1.6867 0.8155 0.8085 0.8129 1.6807 0.7947 1.7111 0.7936 1.6855 0.7902 0.7878 1.6886 0.7967 0.8140 1.6729 0.8004 0.8083 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9479 0.8723 0.9106 0.7739 0.1049 0.5472 0.4456 0.2136 0.2927 0.6045 0.1964 0.7943 0.6428 0.6612 0.1621 0.6927 0.7242 0.1204 0.1459 0.7920 0.1235 0.7319 0.7869 0.6748 0.1044 0.7355 0.7092 0.8006 0.6830 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011810434 -934.181648812508 4.65195 -2.99650 1.65545 16.12549 -14.53303 1.59246 5.53516 -5.79390 -0.25874 2.31158 5.87557 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2448,-1.3204,-.3973;-1.3234,-2.1671,-.5748;.9559,-1.9742,-.7123;-.3879,-.1894,-1.2153;-.1974,-.9138,1.0404;.6551,-.4492,1.3346;-1.0538,-.3225,1.3506;1.5422,2.307,-.5926;-3.6587,-.1798,-1.0253;-2.1282,.4569,1.6246;-1.9276,1.3702,1.3061;1.9342,.3826,1.6844;1.777,1.2855,1.3514;-2.8577,.114,1.062;2.6523,.0353,1.1355;1.3265,2.7327,.2862;1.8441,3.5396,.3267;-3.7864,-.6954,-.2251;-3.2153,-1.4634,-.3498;3.3174,-.6666,-.6125;4.1153,-1.1573,-.8169;2.573,-1.2864,-.7003;1.9147,1.4371,-1.9068;1.1084,.9286,-2.0538;2.5637,.7747,-1.6175;-1.4177,2.8887,.7529;-1.521,3.5588,1.4305;-.4658,2.871,.5366; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 953.3598459512 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 1.978e-02 Time for diagonalization 0.013 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 0.026 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2448,-1.3204,-.3973;-1.3234,-2.1671,-.5748;.9559,-1.9742,-.7123;-.3879,-.1894,-1.2153;-.1974,-.9138,1.0404;.6551,-.4492,1.3346;-1.0538,-.3225,1.3506;1.5422,2.307,-.5926;-3.6587,-.1798,-1.0253;-2.1282,.4569,1.6246;-1.9276,1.3702,1.3061;1.9342,.3826,1.6844;1.777,1.2855,1.3514;-2.8577,.114,1.062;2.6523,.0353,1.1355;1.3265,2.7327,.2862;1.8441,3.5396,.3267;-3.7864,-.6954,-.2251;-3.2153,-1.4634,-.3498;3.3174,-.6666,-.6125;4.1153,-1.1573,-.8169;2.573,-1.2864,-.7003;1.9147,1.4371,-1.9068;1.1084,.9286,-2.0538;2.5637,.7747,-1.6175;-1.4177,2.8887,.7529;-1.521,3.5588,1.4305;-.4658,2.871,.5366; -934.27237997 953.35984595 -1887.63222592 -3194.80767446 1307.17544854 -1862.89174164 928.61936167 2.00608755 55.999954403938 55.999954403938 111.999908807877 -59.249347978532 -5.083569699918 -64.332917678450 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9145 -681.6700 -681.5763 -531.2624 -531.0280 -530.9608 -530.6655 -530.6097 -530.5734 -530.5606 -530.3815 -192.2994 -35.7379 -34.5218 -34.3298 -31.4041 -31.2762 -31.0851 -30.7466 -30.5923 -30.5403 -30.3257 -30.0165 -17.7876 -17.3587 -17.2627 -16.9738 -16.5397 -16.5138 -16.4619 -16.3720 -16.2403 -15.9079 -15.3229 -15.0983 -13.8172 -13.6159 -13.3276 -13.1410 -12.9945 -12.7800 -12.6075 -12.4273 -12.3744 -12.1836 -11.8166 -11.7786 -11.5428 -11.2611 -11.0291 -10.8382 -10.4587 -10.3945 -10.3458 -10.3352 -10.0869 2.2372 2.9996 3.4126 3.9796 4.7006 4.9709 5.8297 6.1348 6.4669 6.9967 7.3377 7.6766 8.1806 8.3174 8.5420 9.0714 9.1003 9.5579 10.1680 10.6465 11.6525 12.9111 14.1413 14.8622 21.4368 22.1327 22.4758 22.6977 23.1864 23.5266 23.8152 24.0296 24.3233 24.4876 25.0631 25.2711 25.5358 25.7185 26.1807 26.3718 26.7605 27.1214 27.6143 27.9735 28.2137 28.4828 29.0637 29.2537 29.7941 29.9883 30.4905 30.7149 30.9127 31.1861 31.5767 31.7283 31.8697 32.4212 32.7099 32.8048 33.1013 33.1479 33.7840 33.8576 34.2538 34.2897 34.4313 35.1275 35.6183 35.9561 36.4780 36.7123 36.9034 37.3079 37.6373 38.7182 40.2791 40.9245 41.1073 41.7929 42.2294 45.0258 45.9286 46.3454 47.0719 47.2614 47.4402 47.5306 47.6007 47.7621 47.8677 47.9397 47.9909 48.0777 48.1034 48.1668 48.2999 48.3965 48.4851 48.5180 48.6533 48.7867 48.9512 49.1006 49.2921 49.3711 50.1741 50.5843 51.5053 51.9903 52.5657 53.0094 53.2360 53.4652 53.7814 54.0434 54.6895 55.3270 56.9727 60.6822 65.6326 66.5195 66.6398 67.1635 67.6848 67.9922 68.7144 69.2551 69.4735 69.7658 71.3277 72.8963 73.1465 73.3329 73.6848 74.2862 75.4586 75.6861 76.5537 80.7307 83.2061 88.0279 88.9959 89.3786 270.5447 687.2391 688.6849 690.6646 691.9405 692.4249 695.3278 696.0644 698.9145 890.4440 891.5469 899.3156 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.729919 -0.371773 -0.394472 -0.399585 -0.802678 0.506449 0.519928 0.470361 0.432072 -0.908052 0.466537 -0.879494 0.452045 0.464573 0.446214 -0.885893 0.432491 -0.834142 0.458978 -0.873414 0.440094 0.473675 -0.872519 0.456742 0.449726 -0.861315 0.423823 0.459710 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2701 9.3718 9.3945 9.3996 8.8027 0.4936 0.4801 0.5296 0.5679 8.9081 0.5335 8.8795 0.5480 0.5354 0.5538 8.8859 0.5675 8.8341 0.5410 8.8734 0.5599 0.5263 8.8725 0.5433 0.5503 8.8613 0.5762 0.5403 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7299 -0.3718 -0.3945 -0.3996 -0.8027 0.5064 0.5199 0.4704 0.4321 -0.9081 0.4665 -0.8795 0.4520 0.4646 0.4462 -0.8859 0.4325 -0.8341 0.4590 -0.8734 0.4401 0.4737 -0.8725 0.4567 0.4497 -0.8613 0.4238 0.4597 3.6163 1.0428 1.0189 1.0114 1.8277 0.7694 0.7419 0.8043 0.7946 1.6693 0.8085 1.6867 0.8156 0.8086 0.8129 1.6807 0.7947 1.7110 0.7938 1.6854 0.7903 0.7880 1.6893 0.7966 0.8143 1.6730 0.8004 0.8079 3.6163 1.0428 1.0189 1.0114 1.8277 0.7694 0.7419 0.8043 0.7946 1.6693 0.8085 1.6867 0.8156 0.8086 0.8129 1.6807 0.7947 1.7110 0.7938 1.6854 0.7903 0.7880 1.6893 0.7966 0.8143 1.6730 0.8004 0.8079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9476 0.8723 0.9108 0.7745 0.1046 0.5475 0.4449 0.2130 0.2935 0.6042 0.1968 0.7944 0.6424 0.6614 0.1622 0.6924 0.7247 0.1208 0.1460 0.7921 0.1231 0.7319 0.7870 0.6753 0.1044 0.7355 0.7096 0.8005 0.6829 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011819869 -934.181575269180 4.63433 -2.98303 1.65130 15.98611 -14.40859 1.57752 5.54413 -5.80483 -0.26070 2.29854 5.84243 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2421,-1.3134,-.4;-1.3254,-2.1525,-.5837;.9559,-1.9735,-.7128;-.3755,-.1806,-1.2146;-.1982,-.9129,1.0382;.6528,-.4477,1.3364;-1.0572,-.3258,1.3511;1.5462,2.3055,-.5973;-3.6725,-.1724,-1.0113;-2.1298,.4526,1.6311;-1.9293,1.3647,1.3091;1.9307,.3849,1.6887;1.774,1.2855,1.3491;-2.861,.1094,1.0708;2.65,.0346,1.1436;1.3236,2.7278,.2812;1.8379,3.5365,.3273;-3.7942,-.6956,-.215;-3.2172,-1.458,-.3487;3.3216,-.6673,-.6104;4.1195,-1.1595,-.811;2.5771,-1.2865,-.7003;1.9264,1.44,-1.9144;1.1198,.934,-2.0668;2.5717,.7756,-1.6217;-1.4209,2.8794,.7503;-1.5198,3.5539,1.4241;-.4701,2.8588,.5293; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 953.3584946533 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 1.976e-02 Time for diagonalization 0.013 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 0.024 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2421,-1.3134,-.4;-1.3254,-2.1525,-.5837;.9559,-1.9735,-.7128;-.3755,-.1806,-1.2146;-.1982,-.9129,1.0382;.6528,-.4477,1.3364;-1.0572,-.3258,1.3511;1.5462,2.3055,-.5973;-3.6725,-.1724,-1.0113;-2.1298,.4526,1.6311;-1.9293,1.3647,1.3091;1.9307,.3849,1.6887;1.774,1.2855,1.3491;-2.861,.1094,1.0708;2.65,.0346,1.1436;1.3236,2.7278,.2812;1.8379,3.5365,.3273;-3.7942,-.6956,-.215;-3.2172,-1.458,-.3487;3.3216,-.6673,-.6104;4.1195,-1.1595,-.811;2.5771,-1.2865,-.7003;1.9264,1.44,-1.9144;1.1198,.934,-2.0668;2.5717,.7756,-1.6217;-1.4209,2.8794,.7503;-1.5198,3.5539,1.4241;-.4701,2.8588,.5293; -934.27229367 953.35849465 -1887.63078833 -3194.80869000 1307.17790167 -1862.89663967 928.62434600 2.00608206 55.999967200654 55.999967200654 111.999934401308 -59.249852007909 -5.083574656294 -64.333426664203 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8989 -681.6655 -681.5705 -531.2548 -531.0344 -530.9540 -530.6664 -530.6112 -530.5777 -530.5665 -530.3852 -192.2834 -35.7338 -34.5125 -34.3297 -31.4032 -31.2708 -31.0873 -30.7515 -30.5966 -30.5432 -30.3299 -30.0190 -17.7810 -17.3514 -17.2560 -16.9767 -16.5467 -16.5154 -16.4628 -16.3721 -16.2399 -15.9072 -15.3210 -15.0920 -13.8149 -13.6167 -13.3238 -13.1380 -12.9921 -12.7785 -12.6052 -12.4304 -12.3743 -12.1815 -11.8152 -11.7801 -11.5366 -11.2589 -11.0237 -10.8426 -10.4603 -10.3975 -10.3461 -10.3374 -10.0891 2.2343 2.9965 3.4075 3.9795 4.6971 4.9651 5.8286 6.1337 6.4681 6.9953 7.3304 7.6762 8.1833 8.3252 8.5313 9.0695 9.0982 9.5564 10.1653 10.6551 11.6794 12.9218 14.1432 14.8822 21.4400 22.1212 22.4794 22.7054 23.1843 23.5244 23.8117 24.0401 24.3187 24.4949 25.0715 25.2696 25.5402 25.7251 26.1781 26.3709 26.7599 27.1215 27.6199 27.9478 28.2141 28.4726 29.0592 29.2452 29.7818 29.9899 30.4844 30.7177 30.9106 31.1995 31.5635 31.7293 31.8694 32.4219 32.7063 32.8065 33.0848 33.1512 33.7880 33.8664 34.2331 34.3003 34.4371 35.1219 35.6132 35.9614 36.4849 36.7147 36.9212 37.3200 37.6543 38.7277 40.2822 40.9263 41.0753 41.8233 42.2415 45.0515 45.9673 46.3742 47.0817 47.2588 47.4401 47.5329 47.5980 47.7683 47.8717 47.9386 47.9878 48.0710 48.0994 48.1608 48.2961 48.3929 48.4853 48.5133 48.6630 48.7904 48.9639 49.0932 49.2874 49.3783 50.1630 50.5741 51.5055 51.9990 52.5677 53.0159 53.2389 53.4592 53.7865 54.0333 54.6859 55.3227 56.9626 60.7402 65.6391 66.5207 66.6402 67.1583 67.6819 67.9848 68.7057 69.2664 69.4749 69.7798 71.3390 72.8919 73.1325 73.3401 73.6855 74.2599 75.4565 75.6588 76.5682 80.7523 83.2233 88.0483 89.0233 89.4042 270.5911 687.2234 688.6886 690.6661 691.9235 692.4190 695.3165 696.0813 698.9217 890.4730 891.5490 899.3271 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.728268 -0.371943 -0.394667 -0.398509 -0.802226 0.506435 0.519854 0.470374 0.431828 -0.907823 0.466580 -0.879140 0.452118 0.464379 0.445953 -0.885743 0.432543 -0.834067 0.458954 -0.873257 0.439882 0.473411 -0.871977 0.456550 0.449686 -0.861360 0.423939 0.459956 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2717 9.3719 9.3947 9.3985 8.8022 0.4936 0.4801 0.5296 0.5682 8.9078 0.5334 8.8791 0.5479 0.5356 0.5540 8.8857 0.5675 8.8341 0.5410 8.8733 0.5601 0.5266 8.8720 0.5434 0.5503 8.8614 0.5761 0.5400 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7283 -0.3719 -0.3947 -0.3985 -0.8022 0.5064 0.5199 0.4704 0.4318 -0.9078 0.4666 -0.8791 0.4521 0.4644 0.4460 -0.8857 0.4325 -0.8341 0.4590 -0.8733 0.4399 0.4734 -0.8720 0.4566 0.4497 -0.8614 0.4239 0.4600 3.6184 1.0423 1.0185 1.0126 1.8281 0.7693 0.7419 0.8044 0.7947 1.6698 0.8084 1.6870 0.8156 0.8089 0.8129 1.6810 0.7947 1.7111 0.7939 1.6849 0.7904 0.7882 1.6899 0.7965 0.8143 1.6731 0.8003 0.8077 3.6184 1.0423 1.0185 1.0126 1.8281 0.7693 0.7419 0.8044 0.7947 1.6698 0.8084 1.6870 0.8156 0.8089 0.8129 1.6810 0.7947 1.7111 0.7939 1.6849 0.7904 0.7882 1.6899 0.7965 0.8143 1.6731 0.8003 0.8077 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9469 0.8725 0.9130 0.7755 0.1042 0.5476 0.4442 0.2129 0.2942 0.6044 0.1967 0.7947 0.6421 0.6613 0.1624 0.6920 0.7256 0.1212 0.1463 0.7920 0.1229 0.7317 0.7872 0.6759 0.1041 0.7362 0.7099 0.8004 0.6829 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011816530 -934.181548359069 4.60506 -2.96048 1.64458 15.92521 -14.34063 1.58458 5.56529 -5.82567 -0.26038 2.29855 5.84246 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2332,-1.3043,-.4113;-1.3379,-2.1131,-.6078;.9506,-1.9978,-.7108;-.3253,-.1725,-1.2254;-.1961,-.9097,1.0245;.6503,-.4424,1.3337;-1.0609,-.334,1.3475;1.5588,2.3097,-.6081;-3.7248,-.1501,-.9668;-2.1305,.4382,1.6487;-1.9342,1.3493,1.3195;1.9197,.3964,1.6997;1.7632,1.2909,1.3436;-2.8712,.0954,1.1001;2.6443,.0395,1.1667;1.3153,2.7205,.2692;1.8178,3.5357,.3337;-3.8176,-.6939,-.1795;-3.2242,-1.4391,-.3432;3.3262,-.6753,-.6041;4.1254,-1.1704,-.793;2.5833,-1.2948,-.701;1.9686,1.4562,-1.9335;1.162,.9579,-2.1095;2.6012,.7844,-1.6298;-1.4311,2.8528,.7424;-1.5231,3.5389,1.4048;-.4827,2.8287,.5122; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.4774511159 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 1.971e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.027 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2332,-1.3043,-.4113;-1.3379,-2.1131,-.6078;.9506,-1.9978,-.7108;-.3253,-.1725,-1.2254;-.1961,-.9097,1.0245;.6503,-.4424,1.3337;-1.0609,-.334,1.3475;1.5588,2.3097,-.6081;-3.7248,-.1501,-.9668;-2.1305,.4382,1.6487;-1.9342,1.3493,1.3195;1.9197,.3964,1.6997;1.7632,1.2909,1.3436;-2.8712,.0954,1.1001;2.6443,.0395,1.1667;1.3153,2.7205,.2692;1.8178,3.5357,.3337;-3.8176,-.6939,-.1795;-3.2242,-1.4391,-.3432;3.3262,-.6753,-.6041;4.1254,-1.1704,-.793;2.5833,-1.2948,-.701;1.9686,1.4562,-1.9335;1.162,.9579,-2.1095;2.6012,.7844,-1.6298;-1.4311,2.8528,.7424;-1.5231,3.5389,1.4048;-.4827,2.8287,.5122; -934.27183232 952.47745112 -1886.74928344 -3193.08943129 1306.34014785 -1862.90014260 928.62831028 2.00607727 55.999975180917 55.999975180917 111.999950361834 -59.250216680275 -5.083341158801 -64.333557839076 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8248 -681.6358 -681.5419 -531.2324 -531.0630 -530.9310 -530.6708 -530.6150 -530.5890 -530.5862 -530.3851 -192.2284 -35.6961 -34.4560 -34.3116 -31.3958 -31.2503 -31.0938 -30.7626 -30.6057 -30.5448 -30.3428 -30.0165 -17.7500 -17.3116 -17.2323 -16.9938 -16.5712 -16.5157 -16.4643 -16.3771 -16.2317 -15.8930 -15.2978 -15.0504 -13.8124 -13.6090 -13.3051 -13.1168 -12.9699 -12.7608 -12.5834 -12.4336 -12.3640 -12.1647 -11.7973 -11.7760 -11.5021 -11.2397 -11.0054 -10.8618 -10.4653 -10.4088 -10.3446 -10.3404 -10.0851 2.2223 2.9842 3.3939 3.9734 4.6720 4.9462 5.8264 6.1312 6.4654 6.9806 7.3035 7.6755 8.1908 8.3492 8.4868 9.0380 9.1065 9.5495 10.1570 10.6932 11.7725 12.9574 14.1671 14.9313 21.4553 22.1000 22.4874 22.7307 23.1908 23.5181 23.8070 24.0661 24.3040 24.5352 25.1217 25.2693 25.5528 25.7469 26.1722 26.3576 26.7502 27.1222 27.6217 27.8667 28.1992 28.4450 29.0389 29.2180 29.7444 30.0057 30.4756 30.7361 30.8883 31.2389 31.5148 31.7198 31.8790 32.4195 32.6764 32.8131 33.0504 33.1721 33.7905 33.8998 34.1469 34.3320 34.4646 35.1151 35.5719 35.9627 36.4928 36.7229 36.9675 37.3694 37.7100 38.7481 40.2894 40.8903 41.0328 41.9121 42.2701 45.1354 46.0830 46.4653 47.1130 47.2514 47.4370 47.5400 47.5825 47.7865 47.8871 47.9362 47.9854 48.0466 48.0927 48.1418 48.2802 48.3818 48.4743 48.4977 48.6943 48.8018 48.9797 49.0812 49.2702 49.4215 50.1529 50.5428 51.5164 52.0403 52.5625 53.0317 53.2394 53.4406 53.7985 53.9769 54.6594 55.3073 56.8928 60.9176 65.6535 66.4083 66.6826 67.1398 67.6423 67.9439 68.6567 69.2761 69.4605 69.8103 71.3874 72.8698 73.0567 73.3515 73.6620 74.1529 75.4059 75.6083 76.6410 80.8240 83.2676 88.1064 89.1158 89.4458 270.7074 687.1663 688.7014 690.6579 691.8631 692.3742 695.2489 696.1179 698.9404 890.5486 891.5457 899.3451 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.725578 -0.373523 -0.395739 -0.395285 -0.801069 0.506225 0.519637 0.470547 0.431063 -0.907634 0.466501 -0.878000 0.452352 0.464226 0.445283 -0.885216 0.432804 -0.834324 0.459038 -0.872959 0.439208 0.472878 -0.870163 0.455581 0.449611 -0.861372 0.424197 0.460555 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2744 9.3735 9.3957 9.3953 8.8011 0.4938 0.4804 0.5295 0.5689 8.9076 0.5335 8.8780 0.5476 0.5358 0.5547 8.8852 0.5672 8.8343 0.5410 8.8730 0.5608 0.5271 8.8702 0.5444 0.5504 8.8614 0.5758 0.5394 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7256 -0.3735 -0.3957 -0.3953 -0.8011 0.5062 0.5196 0.4705 0.4311 -0.9076 0.4665 -0.8780 0.4524 0.4642 0.4453 -0.8852 0.4328 -0.8343 0.4590 -0.8730 0.4392 0.4729 -0.8702 0.4556 0.4496 -0.8614 0.4242 0.4606 3.6217 1.0399 1.0168 1.0163 1.8287 0.7693 0.7421 0.8046 0.7951 1.6704 0.8081 1.6881 0.8154 0.8091 0.8128 1.6820 0.7945 1.7105 0.7943 1.6831 0.7909 0.7888 1.6916 0.7964 0.8141 1.6735 0.8001 0.8070 3.6217 1.0399 1.0168 1.0163 1.8287 0.7693 0.7421 0.8046 0.7951 1.6704 0.8081 1.6881 0.8154 0.8091 0.8128 1.6820 0.7945 1.7105 0.7943 1.6831 0.7909 0.7888 1.6916 0.7964 0.8141 1.6735 0.8001 0.8070 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9428 0.8725 0.9204 0.7778 0.1032 0.5475 0.4425 0.2130 0.2956 0.6057 0.1956 0.7955 0.6417 0.6607 0.1626 0.6909 0.7284 0.1221 0.1473 0.7918 0.1219 0.7305 0.7880 0.6778 0.1027 0.7394 0.7111 0.8002 0.6831 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011783194 -934.181450197789 4.50073 -2.88619 1.61455 15.87966 -14.24537 1.63430 5.65335 -5.90937 -0.25602 2.31155 5.87548 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2273,-1.3238,-.42;-1.348,-2.114,-.6078;.9432,-2.049,-.7038;-.291,-.2066,-1.2528;-.1893,-.9076,1.0075;.6535,-.4356,1.3194;-1.0566,-.3381,1.3341;1.563,2.327,-.6036;-3.7562,-.1427,-.9464;-2.1236,.4332,1.65;-1.931,1.3459,1.3228;1.9143,.4082,1.6998;1.7587,1.3021,1.3425;-2.8715,.0937,1.1089;2.6408,.0501,1.171;1.3128,2.7329,.2723;1.8096,3.5508,.3444;-3.8282,-.6901,-.1598;-3.2283,-1.4269,-.3357;3.316,-.6875,-.6051;4.118,-1.1813,-.7862;2.5776,-1.312,-.7003;1.9923,1.4749,-1.9317;1.1863,.9826,-2.1289;2.6148,.7956,-1.6242;-1.436,2.8492,.7419;-1.5321,3.5369,1.4014;-.4876,2.829,.5126; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 950.6443939852 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 1.962e-02 Time for diagonalization 0.010 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 0.023 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2273,-1.3238,-.42;-1.348,-2.114,-.6078;.9432,-2.049,-.7038;-.291,-.2066,-1.2528;-.1893,-.9076,1.0075;.6535,-.4356,1.3194;-1.0566,-.3381,1.3341;1.563,2.327,-.6036;-3.7562,-.1427,-.9464;-2.1236,.4332,1.65;-1.931,1.3459,1.3228;1.9143,.4082,1.6998;1.7587,1.3021,1.3425;-2.8715,.0937,1.1089;2.6408,.0501,1.171;1.3128,2.7329,.2723;1.8096,3.5508,.3444;-3.8282,-.6901,-.1598;-3.2283,-1.4269,-.3357;3.316,-.6875,-.6051;4.118,-1.1813,-.7862;2.5776,-1.312,-.7003;1.9923,1.4749,-1.9317;1.1863,.9826,-2.1289;2.6148,.7956,-1.6242;-1.436,2.8492,.7419;-1.5321,3.5369,1.4014;-.4876,2.829,.5126; -934.27130637 950.64439399 -1884.91570036 -3189.45291873 1304.53721838 -1862.90213237 928.63082600 2.00607397 55.999923548968 55.999923548968 111.999847097936 -59.250812360782 -5.083027764240 -64.333840125021 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7603 -681.6036 -681.5142 -531.2241 -531.0877 -530.9186 -530.6806 -530.6233 -530.6062 -530.5915 -530.3780 -192.1918 -35.6531 -34.3964 -34.2865 -31.3946 -31.2430 -31.1059 -30.7757 -30.6184 -30.5542 -30.3601 -30.0140 -17.7269 -17.2800 -17.2235 -17.0252 -16.5949 -16.5190 -16.4707 -16.3945 -16.2317 -15.8796 -15.2712 -15.0072 -13.8244 -13.5982 -13.2942 -13.0964 -12.9445 -12.7406 -12.5599 -12.4357 -12.3519 -12.1469 -11.7831 -11.7640 -11.4690 -11.2180 -10.9991 -10.8848 -10.4762 -10.4221 -10.3495 -10.3443 -10.0813 2.2106 2.9743 3.3864 3.9634 4.6395 4.9341 5.8249 6.1280 6.4547 6.9712 7.2890 7.6759 8.1873 8.3603 8.4583 9.0049 9.1183 9.5456 10.1532 10.7426 11.8277 12.9812 14.2084 14.9664 21.4654 22.1095 22.4814 22.7369 23.2081 23.5103 23.8159 24.0661 24.2981 24.5800 25.1756 25.2744 25.5621 25.7608 26.1779 26.3500 26.7464 27.1125 27.6027 27.8202 28.1694 28.4360 29.0248 29.2017 29.7339 30.0156 30.4871 30.7454 30.8507 31.2493 31.4900 31.7025 31.8950 32.3969 32.6644 32.7811 33.0439 33.1775 33.7817 33.9126 34.0919 34.3487 34.4754 35.1061 35.5244 35.9345 36.4767 36.7385 36.9706 37.4089 37.7376 38.7487 40.3114 40.8607 41.0463 41.9573 42.2969 45.1791 46.1431 46.5432 47.1300 47.2479 47.4194 47.5323 47.5620 47.7862 47.8863 47.9262 47.9874 48.0309 48.0851 48.1257 48.2614 48.3710 48.4508 48.4726 48.7093 48.7970 48.9808 49.0811 49.2594 49.4593 50.1672 50.5248 51.5281 52.0813 52.5460 53.0389 53.2242 53.4318 53.8012 53.9190 54.6432 55.3319 56.8260 61.0042 65.6859 66.2920 66.7191 67.1297 67.5846 67.8958 68.6098 69.2578 69.4538 69.8306 71.4381 72.8765 73.0069 73.3545 73.6328 74.0702 75.3479 75.6177 76.7311 80.9003 83.2772 88.1269 89.1882 89.4443 270.7477 687.1338 688.7103 690.6577 691.8333 692.3202 695.1723 696.1410 698.9512 890.5739 891.5513 899.3507 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.726051 -0.374785 -0.396944 -0.393565 -0.800913 0.505826 0.519657 0.470658 0.430752 -0.908043 0.466155 -0.877268 0.452458 0.464252 0.445001 -0.884927 0.433263 -0.834706 0.459226 -0.873107 0.438979 0.473082 -0.869235 0.454542 0.449960 -0.861345 0.424460 0.460515 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2739 9.3748 9.3969 9.3936 8.8009 0.4942 0.4803 0.5293 0.5692 8.9080 0.5338 8.8773 0.5475 0.5357 0.5550 8.8849 0.5667 8.8347 0.5408 8.8731 0.5610 0.5269 8.8692 0.5455 0.5500 8.8613 0.5755 0.5395 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7261 -0.3748 -0.3969 -0.3936 -0.8009 0.5058 0.5197 0.4707 0.4308 -0.9080 0.4662 -0.8773 0.4525 0.4643 0.4450 -0.8849 0.4333 -0.8347 0.4592 -0.8731 0.4390 0.4731 -0.8692 0.4545 0.4500 -0.8613 0.4245 0.4605 3.6210 1.0380 1.0153 1.0180 1.8282 0.7697 0.7423 0.8047 0.7953 1.6697 0.8083 1.6887 0.8153 0.8091 0.8127 1.6825 0.7941 1.7098 0.7944 1.6819 0.7910 0.7889 1.6920 0.7964 0.8136 1.6736 0.7999 0.8070 3.6210 1.0380 1.0153 1.0180 1.8282 0.7697 0.7423 0.8047 0.7953 1.6697 0.8083 1.6887 0.8153 0.8091 0.8127 1.6825 0.7941 1.7098 0.7944 1.6819 0.7910 0.7889 1.6920 0.7964 0.8136 1.6736 0.7999 0.8070 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9400 0.8720 0.9257 0.7782 0.1028 0.5470 0.4423 0.2139 0.2956 0.6073 0.1941 0.7959 0.6421 0.6601 0.1625 0.6907 0.7295 0.1222 0.1479 0.7914 0.1215 0.7297 0.7883 0.6784 0.1017 0.7424 0.7116 0.8000 0.6835 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011732521 -934.181429989140 4.43396 -2.83899 1.59497 16.11994 -14.41878 1.70116 5.71792 -5.96846 -0.25054 2.34535 5.96140 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2273,-1.3238,-.42;-1.348,-2.114,-.6078;.9432,-2.049,-.7038;-.291,-.2066,-1.2528;-.1893,-.9076,1.0075;.6535,-.4356,1.3194;-1.0566,-.3381,1.3341;1.563,2.327,-.6036;-3.7562,-.1427,-.9464;-2.1236,.4332,1.65;-1.931,1.3459,1.3228;1.9143,.4082,1.6998;1.7587,1.3021,1.3425;-2.8715,.0937,1.1089;2.6408,.0501,1.171;1.3128,2.7329,.2723;1.8096,3.5508,.3444;-3.8282,-.6901,-.1598;-3.2283,-1.4269,-.3357;3.316,-.6875,-.6051;4.118,-1.1813,-.7862;2.5776,-1.312,-.7003;1.9923,1.4749,-1.9317;1.1863,.9826,-2.1289;2.6148,.7956,-1.6242;-1.436,2.8492,.7419;-1.5321,3.5369,1.4014;-.4876,2.829,.5126; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 950.6443939852 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 1.962e-02 Time for diagonalization 0.010 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 0.021 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2273,-1.3238,-.42;-1.348,-2.114,-.6078;.9432,-2.049,-.7038;-.291,-.2066,-1.2528;-.1893,-.9076,1.0075;.6535,-.4356,1.3194;-1.0566,-.3381,1.3341;1.563,2.327,-.6036;-3.7562,-.1427,-.9464;-2.1236,.4332,1.65;-1.931,1.3459,1.3228;1.9143,.4082,1.6998;1.7587,1.3021,1.3425;-2.8715,.0937,1.1089;2.6408,.0501,1.171;1.3128,2.7329,.2723;1.8096,3.5508,.3444;-3.8282,-.6901,-.1598;-3.2283,-1.4269,-.3357;3.316,-.6875,-.6051;4.118,-1.1813,-.7862;2.5776,-1.312,-.7003;1.9923,1.4749,-1.9317;1.1863,.9826,-2.1289;2.6148,.7956,-1.6242;-1.436,2.8492,.7419;-1.5321,3.5369,1.4014;-.4876,2.829,.5126; -934.27130370 950.64439399 -1884.91569769 -3189.45277360 1304.53707592 -1862.90195222 928.63064852 2.00607416 55.999923548902 55.999923548902 111.999847097804 -59.250807598246 -5.083027675928 -64.333835274174 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7598 -681.6032 -681.5140 -531.2238 -531.0877 -530.9180 -530.6806 -530.6238 -530.6064 -530.5912 -530.3783 -192.1919 -35.6530 -34.3962 -34.2865 -31.3945 -31.2429 -31.1059 -30.7758 -30.6184 -30.5542 -30.3601 -30.0140 -17.7268 -17.2799 -17.2234 -17.0252 -16.5950 -16.5190 -16.4707 -16.3946 -16.2317 -15.8795 -15.2711 -15.0071 -13.8244 -13.5982 -13.2941 -13.0964 -12.9444 -12.7405 -12.5599 -12.4356 -12.3518 -12.1468 -11.7830 -11.7639 -11.4689 -11.2179 -10.9990 -10.8848 -10.4762 -10.4221 -10.3495 -10.3443 -10.0813 2.2106 2.9743 3.3864 3.9634 4.6396 4.9341 5.8250 6.1281 6.4547 6.9713 7.2890 7.6759 8.1873 8.3604 8.4583 9.0049 9.1183 9.5456 10.1532 10.7427 11.8277 12.9812 14.2084 14.9664 21.4654 22.1095 22.4814 22.7369 23.2081 23.5103 23.8159 24.0661 24.2981 24.5801 25.1756 25.2743 25.5620 25.7609 26.1779 26.3501 26.7464 27.1124 27.6027 27.8202 28.1694 28.4360 29.0248 29.2017 29.7339 30.0157 30.4871 30.7454 30.8507 31.2493 31.4900 31.7025 31.8951 32.3969 32.6644 32.7811 33.0439 33.1776 33.7817 33.9127 34.0920 34.3487 34.4755 35.1062 35.5244 35.9345 36.4767 36.7385 36.9706 37.4090 37.7376 38.7487 40.3115 40.8608 41.0464 41.9574 42.2969 45.1792 46.1431 46.5432 47.1300 47.2479 47.4195 47.5323 47.5621 47.7863 47.8864 47.9262 47.9874 48.0309 48.0850 48.1257 48.2614 48.3710 48.4508 48.4726 48.7093 48.7970 48.9809 49.0812 49.2595 49.4593 50.1672 50.5248 51.5281 52.0814 52.5461 53.0389 53.2242 53.4318 53.8012 53.9190 54.6432 55.3319 56.8261 61.0043 65.6860 66.2920 66.7191 67.1296 67.5846 67.8958 68.6099 69.2578 69.4538 69.8306 71.4380 72.8765 73.0069 73.3544 73.6327 74.0703 75.3479 75.6176 76.7311 80.9004 83.2773 88.1269 89.1882 89.4443 270.7476 687.1339 688.7104 690.6579 691.8333 692.3201 695.1723 696.1409 698.9514 890.5743 891.5515 899.3510 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.726038 -0.374784 -0.396939 -0.393562 -0.800904 0.505825 0.519656 0.470657 0.430751 -0.908046 0.466156 -0.877276 0.452461 0.464253 0.445004 -0.884926 0.433263 -0.834701 0.459223 -0.873102 0.438976 0.473080 -0.869235 0.454542 0.449959 -0.861348 0.424462 0.460516 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2740 9.3748 9.3969 9.3936 8.8009 0.4942 0.4803 0.5293 0.5692 8.9080 0.5338 8.8773 0.5475 0.5357 0.5550 8.8849 0.5667 8.8347 0.5408 8.8731 0.5610 0.5269 8.8692 0.5455 0.5500 8.8613 0.5755 0.5395 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7260 -0.3748 -0.3969 -0.3936 -0.8009 0.5058 0.5197 0.4707 0.4308 -0.9080 0.4662 -0.8773 0.4525 0.4643 0.4450 -0.8849 0.4333 -0.8347 0.4592 -0.8731 0.4390 0.4731 -0.8692 0.4545 0.4500 -0.8613 0.4245 0.4605 3.6210 1.0380 1.0153 1.0180 1.8282 0.7697 0.7423 0.8047 0.7953 1.6697 0.8083 1.6887 0.8153 0.8091 0.8127 1.6825 0.7941 1.7098 0.7944 1.6819 0.7910 0.7889 1.6920 0.7964 0.8136 1.6736 0.7999 0.8070 3.6210 1.0380 1.0153 1.0180 1.8282 0.7697 0.7423 0.8047 0.7953 1.6697 0.8083 1.6887 0.8153 0.8091 0.8127 1.6825 0.7941 1.7098 0.7944 1.6819 0.7910 0.7889 1.6920 0.7964 0.8136 1.6736 0.7999 0.8070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9400 0.8720 0.9257 0.7782 0.1028 0.5470 0.4423 0.2139 0.2956 0.6073 0.1941 0.7959 0.6421 0.6601 0.1625 0.6907 0.7295 0.1222 0.1479 0.7914 0.1215 0.7297 0.7883 0.6784 0.1017 0.7424 0.7116 0.8000 0.6835 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011732521 -934.181427319363 4.43396 -2.83898 1.59498 16.11994 -14.41879 1.70116 5.71792 -5.96847 -0.25054 2.34535 5.96141