Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8506,-1.6731,-.6997;2.0528,-2.1295,-1.1554;-.1308,-2.6577,-.677;.9915,-1.1265,.5994;.3707,-.5961,-1.6457;-.5617,-.1281,-1.4822;1.0436,.1294,-1.8194;-2.931,1.2583,1.785;2.2125,.6754,.9819;-2.3376,-3.993,1.2342;1.9685,1.4369,-1.8596;2.2216,1.5487,-.9005;-1.7158,.6858,-1.3017;-1.428,1.6064,-1.5075;2.781,1.3344,-2.3598;-1.9745,.7123,-.362;2.3394,1.5942,.7236;1.538,2.0593,1.0286;-2.0541,1.036,1.4654;-1.789,.1704,1.9119;-2.423,-3.0857,.9352;-1.7844,-2.9962,.2151;-.5449,3.1256,-1.5616;-.3716,3.2829,-.6217;.3106,2.8767,-1.9303;-1.3128,-1.1888,2.5093;-1.7944,-1.9084,2.0432;-.4021,-1.2879,2.2113;-.0909,2.8528,1.2867;-.8245,2.2126,1.4392;-.1521,3.5184,1.9739; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.0111250812 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 1.926e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8506,-1.6731,-.6997;2.0528,-2.1295,-1.1554;-.1308,-2.6577,-.677;.9915,-1.1265,.5994;.3707,-.5961,-1.6457;-.5617,-.1281,-1.4822;1.0436,.1294,-1.8194;-2.931,1.2583,1.785;2.2125,.6754,.9819;-2.3376,-3.993,1.2342;1.9685,1.4369,-1.8596;2.2216,1.5487,-.9005;-1.7158,.6858,-1.3017;-1.428,1.6064,-1.5075;2.781,1.3344,-2.3598;-1.9745,.7123,-.362;2.3394,1.5942,.7236;1.538,2.0593,1.0286;-2.0541,1.036,1.4654;-1.789,.1704,1.9119;-2.423,-3.0857,.9352;-1.7844,-2.9962,.2151;-.5449,3.1256,-1.5616;-.3716,3.2829,-.6217;.3106,2.8767,-1.9303;-1.3128,-1.1888,2.5093;-1.7944,-1.9084,2.0432;-.4021,-1.2879,2.2113;-.0909,2.8528,1.2867;-.8245,2.2126,1.4392;-.1521,3.5184,1.9739; -1010.55739739 1089.01112508 -2099.56852247 -3570.62014876 1471.05162629 -2014.99334909 1004.43595170 2.00609441 60.999934924309 60.999934924309 121.999869848619 -64.261801619735 -5.530487443041 -69.792289062776 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7986 -681.6813 -681.2339 -531.2459 -531.1595 -531.0673 -531.0291 -530.7315 -530.6078 -530.4955 -530.4920 -530.3535 -192.2405 -35.6173 -34.3991 -34.2038 -31.6271 -31.3130 -31.0629 -30.9361 -30.7594 -30.5377 -30.4169 -30.2580 -30.0854 -17.8117 -17.4678 -17.2448 -16.9890 -16.9755 -16.6778 -16.5523 -16.3842 -16.2885 -16.1890 -15.8974 -15.2676 -14.9340 -14.1188 -13.6515 -13.3379 -13.1302 -13.0209 -12.8279 -12.6192 -12.5906 -12.4270 -12.1540 -12.1027 -11.8645 -11.6714 -11.4348 -11.3238 -10.9883 -10.9002 -10.8130 -10.4327 -10.4314 -10.3675 -10.3340 -10.0477 2.0545 3.0107 3.2220 3.6884 4.1502 4.7043 5.1891 5.6323 6.2773 6.6352 7.2002 7.3009 7.8015 7.9444 8.1939 8.5278 8.7916 8.9028 9.1536 9.6791 9.8661 10.7844 11.2730 12.9875 14.3135 15.1695 21.7494 22.1062 22.1921 22.6253 22.6452 23.0179 23.4893 23.6207 24.0208 24.2223 24.4651 24.9220 25.2331 25.3079 25.8355 25.9590 26.5158 26.6214 26.8054 26.9119 27.3107 27.5952 27.9160 28.5688 28.6903 28.8513 29.7884 30.0098 30.0559 30.3388 30.4906 30.9648 31.1607 31.5314 31.6230 31.9076 31.9840 32.1332 32.3941 32.7502 32.9163 33.4896 33.8122 33.9391 34.1848 34.6305 34.8144 35.1297 35.4104 35.5652 36.2208 36.6232 36.9875 37.2862 37.5799 37.8684 38.6560 40.2973 40.7087 40.9826 41.4909 42.3030 45.2619 45.9454 46.2432 46.7318 47.3168 47.4817 47.5843 47.6370 47.6870 47.7476 47.7932 47.8482 47.9028 47.9512 48.0960 48.1230 48.2515 48.3383 48.3897 48.4512 48.5603 48.6176 48.7777 48.8102 49.0023 49.2929 49.4400 49.8905 50.1762 50.3591 51.0371 51.4817 52.4041 52.4865 52.8198 53.0917 53.3209 53.6406 53.9117 54.5270 55.5797 56.8337 59.9961 66.1825 66.4649 66.7942 67.3628 67.4474 68.1958 68.7863 68.9471 69.2424 69.5206 69.7226 70.1582 72.9672 73.3072 73.3421 73.8706 74.1972 74.7197 74.8148 75.5947 77.1024 80.2390 82.0642 88.2976 88.9749 89.6385 270.4845 686.2660 688.8377 690.9120 691.5436 692.7418 694.4082 695.2843 696.0477 697.9922 890.2929 891.6581 899.6720 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.738169 -0.349683 -0.383673 -0.416872 -0.801764 0.517619 0.505815 0.436711 0.447371 0.430571 -0.886378 0.469585 -0.900810 0.458418 0.442865 0.455250 -0.874252 0.454775 -0.894832 0.479328 -0.848927 0.461951 -0.865082 0.439348 0.438064 -0.885070 0.460177 0.446297 -0.879445 0.469877 0.434596 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2618 9.3497 9.3837 9.4169 8.8018 0.4824 0.4942 0.5633 0.5526 0.5694 8.8864 0.5304 8.9008 0.5416 0.5571 0.5447 8.8743 0.5452 8.8948 0.5207 8.8489 0.5380 8.8651 0.5607 0.5619 8.8851 0.5398 0.5537 8.8794 0.5301 0.5654 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7382 -0.3497 -0.3837 -0.4169 -0.8018 0.5176 0.5058 0.4367 0.4474 0.4306 -0.8864 0.4696 -0.9008 0.4584 0.4429 0.4553 -0.8743 0.4548 -0.8948 0.4793 -0.8489 0.4620 -0.8651 0.4393 0.4381 -0.8851 0.4602 0.4463 -0.8794 0.4699 0.4346 3.6029 1.0636 1.0304 0.9906 1.8313 0.7517 0.7685 0.7915 0.7998 0.7957 1.6848 0.8043 1.6717 0.8168 0.7874 0.8125 1.6803 0.8120 1.6767 0.7958 1.6908 0.7971 1.6783 0.8199 0.8116 1.6764 0.8132 0.8036 1.6810 0.8014 0.7933 3.6029 1.0636 1.0304 0.9906 1.8313 0.7517 0.7685 0.7915 0.7998 0.7957 1.6848 0.8043 1.6717 0.8168 0.7874 0.8125 1.6803 0.8120 1.6767 0.7958 1.6908 0.7971 1.6783 0.8199 0.8116 1.6764 0.8132 0.8036 1.6810 0.8014 0.7933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0305 0.9129 0.8545 0.7291 0.4773 0.5698 0.2671 0.1886 0.7881 0.7539 0.7967 0.6090 0.7834 0.1915 0.6555 0.6909 0.1602 0.1183 0.6912 0.1201 0.5764 0.1520 0.2178 0.7142 0.1531 0.7265 0.7544 0.6610 0.7494 0.6435 0.7908 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013285435 -1010.460454282483 -9.41844 8.98413 -0.43431 18.71383 -17.48770 1.22612 6.35552 -5.01178 1.34374 1.87020 4.75366 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8514,-1.6724,-.7002;2.0541,-2.1288,-1.1549;-.1293,-2.6576,-.675;.9931,-1.1242,.5979;.3711,-.5972,-1.6478;-.5619,-.1297,-1.4845;1.0434,.129,-1.8213;-2.9325,1.2582,1.7875;2.2058,.6722,.9784;-2.3374,-3.9916,1.2315;1.9685,1.4353,-1.8594;2.2176,1.554,-.8998;-1.7145,.6842,-1.2984;-1.4273,1.6049,-1.506;2.7836,1.3352,-2.3567;-1.9726,.7117,-.3587;2.3362,1.5915,.7236;1.5359,2.0579,1.0297;-2.0552,1.0375,1.4675;-1.788,.1727,1.9146;-2.4227,-3.0835,.9347;-1.7864,-2.9916,.2126;-.5438,3.1217,-1.5628;-.3709,3.2817,-.6232;.3121,2.8726,-1.9307;-1.3104,-1.1883,2.5088;-1.7937,-1.9079,2.0439;-.4003,-1.2869,2.2077;-.0914,2.8529,1.2868;-.8251,2.213,1.4404;-.1518,3.5191,1.9737; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.2968058805 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 1.926e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.041 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8514,-1.6724,-.7002;2.0541,-2.1288,-1.1549;-.1293,-2.6576,-.675;.9931,-1.1242,.5979;.3711,-.5972,-1.6478;-.5619,-.1297,-1.4845;1.0434,.129,-1.8213;-2.9325,1.2582,1.7875;2.2058,.6722,.9784;-2.3374,-3.9916,1.2315;1.9685,1.4353,-1.8594;2.2176,1.554,-.8998;-1.7145,.6842,-1.2984;-1.4273,1.6049,-1.506;2.7836,1.3352,-2.3567;-1.9726,.7117,-.3587;2.3362,1.5915,.7236;1.5359,2.0579,1.0297;-2.0552,1.0375,1.4675;-1.788,.1727,1.9146;-2.4227,-3.0835,.9347;-1.7864,-2.9916,.2126;-.5438,3.1217,-1.5628;-.3709,3.2817,-.6232;.3121,2.8726,-1.9307;-1.3104,-1.1883,2.5088;-1.7937,-1.9079,2.0439;-.4003,-1.2869,2.2077;-.0914,2.8529,1.2868;-.8251,2.213,1.4404;-.1518,3.5191,1.9737; -1010.55752216 1089.29680588 -2099.85432804 -3571.19427240 1471.33994436 -2014.98930934 1004.43178718 2.00609871 60.999937062799 60.999937062799 121.999874125599 -64.261334929698 -5.530553474464 -69.791888404163 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8015 -681.6815 -681.2290 -531.2445 -531.1612 -531.0706 -531.0303 -530.7306 -530.6038 -530.4950 -530.4907 -530.3593 -192.2393 -35.6188 -34.4015 -34.2001 -31.6253 -31.3127 -31.0605 -30.9326 -30.7573 -30.5392 -30.4135 -30.2537 -30.0846 -17.8108 -17.4664 -17.2466 -16.9867 -16.9736 -16.6802 -16.5510 -16.3836 -16.2871 -16.1913 -15.8975 -15.2680 -14.9333 -14.1218 -13.6534 -13.3395 -13.1309 -13.0208 -12.8267 -12.6205 -12.5890 -12.4262 -12.1528 -12.0995 -11.8638 -11.6687 -11.4343 -11.3235 -10.9885 -10.9022 -10.8140 -10.4311 -10.4273 -10.3661 -10.3310 -10.0491 2.0537 3.0099 3.2210 3.6870 4.1578 4.7026 5.1959 5.6326 6.2788 6.6358 7.2066 7.2997 7.7994 7.9456 8.1944 8.5328 8.7915 8.9107 9.1552 9.6855 9.8579 10.7856 11.2777 12.9862 14.3148 15.1708 21.7496 22.1070 22.1898 22.6258 22.6439 23.0112 23.4877 23.6183 24.0146 24.2237 24.4622 24.9203 25.2276 25.3085 25.8355 25.9532 26.5087 26.6170 26.8077 26.9075 27.3079 27.5955 27.9166 28.5693 28.6885 28.8489 29.7902 30.0107 30.0541 30.3441 30.4925 30.9668 31.1695 31.5329 31.6236 31.9069 31.9875 32.1360 32.3933 32.7474 32.9155 33.4938 33.8149 33.9438 34.1902 34.6351 34.8173 35.1302 35.4156 35.5673 36.2139 36.6265 36.9861 37.2911 37.5810 37.8687 38.6525 40.3404 40.7042 40.9972 41.5028 42.3007 45.2549 45.9610 46.2478 46.7382 47.3165 47.4809 47.5828 47.6382 47.6875 47.7446 47.7940 47.8485 47.9063 47.9515 48.0974 48.1173 48.2527 48.3403 48.3930 48.4541 48.5611 48.6227 48.7893 48.8113 49.0152 49.3037 49.4394 49.8891 50.1793 50.3716 51.0399 51.4861 52.4096 52.4767 52.8176 53.0879 53.3199 53.6368 53.9176 54.5205 55.5673 56.8314 60.0068 66.1672 66.4493 66.7959 67.3648 67.4484 68.1830 68.7789 68.9486 69.2321 69.5055 69.7189 70.1633 72.9521 73.2977 73.3747 73.8694 74.2050 74.7111 74.8158 75.6059 77.0654 80.2445 82.0754 88.3074 88.9729 89.6463 270.4884 686.2660 688.8371 690.9115 691.5374 692.7403 694.4108 695.2779 696.0383 697.9908 890.2972 891.6600 899.6714 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.738166 -0.349783 -0.383679 -0.416641 -0.801837 0.517762 0.506061 0.436799 0.447644 0.430679 -0.886596 0.469536 -0.901196 0.458550 0.442978 0.455353 -0.874616 0.454671 -0.894808 0.479267 -0.849029 0.462007 -0.865070 0.439349 0.438093 -0.885238 0.460218 0.446359 -0.879494 0.469906 0.434591 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2618 9.3498 9.3837 9.4166 8.8018 0.4822 0.4939 0.5632 0.5524 0.5693 8.8866 0.5305 8.9012 0.5415 0.5570 0.5446 8.8746 0.5453 8.8948 0.5207 8.8490 0.5380 8.8651 0.5607 0.5619 8.8852 0.5398 0.5536 8.8795 0.5301 0.5654 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7382 -0.3498 -0.3837 -0.4166 -0.8018 0.5178 0.5061 0.4368 0.4476 0.4307 -0.8866 0.4695 -0.9012 0.4585 0.4430 0.4554 -0.8746 0.4547 -0.8948 0.4793 -0.8490 0.4620 -0.8651 0.4393 0.4381 -0.8852 0.4602 0.4464 -0.8795 0.4699 0.4346 3.6028 1.0635 1.0304 0.9911 1.8315 0.7515 0.7682 0.7914 0.7999 0.7956 1.6846 0.8044 1.6712 0.8166 0.7873 0.8125 1.6802 0.8121 1.6768 0.7958 1.6907 0.7970 1.6784 0.8199 0.8117 1.6763 0.8131 0.8037 1.6809 0.8013 0.7933 3.6028 1.0635 1.0304 0.9911 1.8315 0.7515 0.7682 0.7914 0.7999 0.7956 1.6846 0.8044 1.6712 0.8166 0.7873 0.8125 1.6802 0.8121 1.6768 0.7958 1.6907 0.7970 1.6784 0.8199 0.8117 1.6763 0.8131 0.8037 1.6809 0.8013 0.7933 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0304 0.9130 0.8539 0.7293 0.4772 0.5696 0.2669 0.1884 0.7880 0.7530 0.7966 0.6086 0.7833 0.1919 0.6552 0.6907 0.1603 0.1184 0.6912 0.1202 0.5764 0.1520 0.2177 0.7142 0.1530 0.7266 0.7541 0.6610 0.7492 0.6434 0.7908 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013294349 -1010.460462457807 -9.43431 8.99198 -0.44233 18.71543 -17.47979 1.23564 6.35151 -5.01256 1.33896 1.87490 4.76563 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8533,-1.6712,-.7018;2.0562,-2.1283,-1.1557;-.1271,-2.6565,-.6729;.9964,-1.1213,.5953;.3722,-.5979,-1.6508;-.5609,-.1309,-1.4838;1.044,.1295,-1.823;-2.9345,1.2581,1.7916;2.196,.669,.9731;-2.3379,-3.9879,1.2268;1.9672,1.4364,-1.8576;2.2163,1.5477,-.8967;-1.7125,.6814,-1.2935;-1.4254,1.6021,-1.5029;2.783,1.3383,-2.355;-1.9702,.7103,-.3538;2.3297,1.5896,.7242;1.5298,2.0559,1.0314;-2.0563,1.0399,1.4719;-1.7883,.1743,1.9174;-2.4231,-3.0789,.9329;-1.7891,-2.9839,.2092;-.5416,3.1155,-1.5655;-.3695,3.2784,-.6262;.3147,2.8641,-1.9317;-1.3054,-1.1872,2.5076;-1.7906,-1.9069,2.0441;-.3965,-1.2845,2.2018;-.0931,2.854,1.2872;-.8276,2.2154,1.4423;-.1517,3.5209,1.9738; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.7729602477 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 1.921e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.055 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8533,-1.6712,-.7018;2.0562,-2.1283,-1.1557;-.1271,-2.6565,-.6729;.9964,-1.1213,.5953;.3722,-.5979,-1.6508;-.5609,-.1309,-1.4838;1.044,.1295,-1.823;-2.9345,1.2581,1.7916;2.196,.669,.9731;-2.3379,-3.9879,1.2268;1.9672,1.4364,-1.8576;2.2163,1.5477,-.8967;-1.7125,.6814,-1.2935;-1.4254,1.6021,-1.5029;2.783,1.3383,-2.355;-1.9702,.7103,-.3538;2.3297,1.5896,.7242;1.5298,2.0559,1.0314;-2.0563,1.0399,1.4719;-1.7883,.1743,1.9174;-2.4231,-3.0789,.9329;-1.7891,-2.9839,.2092;-.5416,3.1155,-1.5655;-.3695,3.2784,-.6262;.3147,2.8641,-1.9317;-1.3054,-1.1872,2.5076;-1.7906,-1.9069,2.0441;-.3965,-1.2845,2.2018;-.0931,2.854,1.2872;-.8276,2.2154,1.4423;-.1517,3.5209,1.9738; -1010.55773457 1089.77296025 -2100.33069482 -3572.13453979 1471.80384497 -2014.98787549 1004.43014092 2.00610057 60.999935995169 60.999935995169 121.999871990337 -64.261076974785 -5.530712238015 -69.791789212800 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8121 -681.6869 -681.2312 -531.2505 -531.1610 -531.0743 -531.0365 -530.7321 -530.6016 -530.4960 -530.4946 -530.3600 -192.2426 -35.6271 -34.4099 -34.2034 -31.6303 -31.3132 -31.0625 -30.9325 -30.7576 -30.5415 -30.4123 -30.2511 -30.0840 -17.8136 -17.4708 -17.2475 -16.9860 -16.9730 -16.6862 -16.5544 -16.3858 -16.2876 -16.1918 -15.9013 -15.2740 -14.9383 -14.1259 -13.6592 -13.3408 -13.1346 -13.0287 -12.8305 -12.6205 -12.5966 -12.4282 -12.1546 -12.1004 -11.8661 -11.6698 -11.4408 -11.3308 -10.9896 -10.9032 -10.8155 -10.4324 -10.4288 -10.3688 -10.3306 -10.0497 2.0536 3.0087 3.2190 3.6856 4.1644 4.7040 5.2049 5.6353 6.2802 6.6344 7.2119 7.3023 7.7959 7.9482 8.1993 8.5382 8.7900 8.9105 9.1654 9.6887 9.8528 10.7896 11.2780 12.9817 14.3142 15.1651 21.7445 22.1004 22.1854 22.6221 22.6408 23.0008 23.4817 23.6169 24.0147 24.2239 24.4613 24.9093 25.2231 25.3067 25.8327 25.9472 26.5092 26.6087 26.8119 26.9066 27.3025 27.5956 27.9137 28.5884 28.6839 28.8449 29.7928 30.0089 30.0487 30.3460 30.4884 30.9793 31.1682 31.5397 31.6199 31.9101 31.9873 32.1359 32.3961 32.7440 32.9132 33.4895 33.8181 33.9479 34.1907 34.6411 34.8234 35.1378 35.4197 35.5694 36.2169 36.6222 36.9822 37.2937 37.5801 37.8691 38.6561 40.3666 40.7009 41.0164 41.5231 42.2867 45.2417 45.9772 46.2387 46.7484 47.3140 47.4834 47.5834 47.6367 47.6860 47.7431 47.7934 47.8501 47.9066 47.9505 48.0965 48.1189 48.2534 48.3439 48.3977 48.4550 48.5632 48.6201 48.7951 48.8164 49.0227 49.3157 49.4445 49.8828 50.1825 50.3883 51.0427 51.4869 52.4100 52.4625 52.8140 53.0771 53.3136 53.6328 53.9231 54.5103 55.5696 56.8383 60.0196 66.1581 66.4315 66.7919 67.3904 67.4695 68.1709 68.7861 68.9485 69.2289 69.5008 69.7242 70.1740 72.9443 73.2916 73.3773 73.8861 74.2058 74.6960 74.8334 75.6322 77.0295 80.2336 82.0908 88.3154 88.9678 89.6511 270.4900 686.2699 688.8366 690.9329 691.5357 692.7516 694.4291 695.3117 696.0283 698.0016 890.2968 891.6602 899.6710 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.738024 -0.349861 -0.383655 -0.416461 -0.801665 0.517861 0.505910 0.436890 0.447787 0.430823 -0.886713 0.469642 -0.901474 0.458694 0.443009 0.455324 -0.875062 0.454756 -0.894798 0.479173 -0.849081 0.462026 -0.865294 0.439355 0.438483 -0.885353 0.460134 0.446445 -0.879526 0.469966 0.434642 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2620 9.3499 9.3837 9.4165 8.8017 0.4821 0.4941 0.5631 0.5522 0.5692 8.8867 0.5304 8.9015 0.5413 0.5570 0.5447 8.8751 0.5452 8.8948 0.5208 8.8491 0.5380 8.8653 0.5606 0.5615 8.8854 0.5399 0.5536 8.8795 0.5300 0.5654 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7380 -0.3499 -0.3837 -0.4165 -0.8017 0.5179 0.5059 0.4369 0.4478 0.4308 -0.8867 0.4696 -0.9015 0.4587 0.4430 0.4553 -0.8751 0.4548 -0.8948 0.4792 -0.8491 0.4620 -0.8653 0.4394 0.4385 -0.8854 0.4601 0.4464 -0.8795 0.4700 0.4346 3.6029 1.0634 1.0304 0.9916 1.8319 0.7512 0.7683 0.7914 0.8002 0.7956 1.6849 0.8043 1.6708 0.8165 0.7873 0.8126 1.6800 0.8122 1.6769 0.7959 1.6907 0.7970 1.6786 0.8198 0.8116 1.6761 0.8131 0.8037 1.6809 0.8012 0.7933 3.6029 1.0634 1.0304 0.9916 1.8319 0.7512 0.7683 0.7914 0.8002 0.7956 1.6849 0.8043 1.6708 0.8165 0.7873 0.8126 1.6800 0.8122 1.6769 0.7959 1.6907 0.7970 1.6786 0.8198 0.8116 1.6761 0.8131 0.8037 1.6809 0.8012 0.7933 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0304 0.9132 0.8528 0.7301 0.4768 0.5695 0.2671 0.1887 0.7880 0.7520 0.7965 0.6075 0.7833 0.1929 0.6545 0.6906 0.1610 0.1185 0.6908 0.1207 0.5765 0.1520 0.2177 0.7143 0.1530 0.7268 0.7532 0.6610 0.7488 0.6433 0.7908 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013311269 -1010.460467627393 -9.45954 9.00792 -0.45163 18.70146 -17.46791 1.23356 6.35268 -5.02124 1.33144 1.87039 4.75415 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8552,-1.6714,-.7031;2.0574,-2.1289,-1.1584;-.1258,-2.656,-.6723;.9991,-1.1202,.5938;.3725,-.5988,-1.6517;-.5598,-.1313,-1.4796;1.0445,.1287,-1.8239;-2.9347,1.2573,1.7941;2.1896,.6664,.9732;-2.3398,-3.9838,1.2241;1.9667,1.4362,-1.8574;2.2136,1.5489,-.8958;-1.7114,.6795,-1.2915;-1.4233,1.5999,-1.501;2.7833,1.339,-2.3527;-1.9699,.7088,-.3518;2.3252,1.5866,.7236;1.5264,2.0554,1.0304;-2.0563,1.0402,1.4745;-1.7872,.1749,1.9195;-2.4248,-3.0748,.9303;-1.7894,-2.9803,.2081;-.5405,3.112,-1.5668;-.3687,3.2767,-.628;.3157,2.8594,-1.9322;-1.3024,-1.1866,2.5067;-1.7873,-1.9054,2.0421;-.3939,-1.2831,2.2003;-.0944,2.8551,1.2879;-.8304,2.2182,1.4436;-.1517,3.5226,1.9738; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1090.0533306325 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 1.912e-02 Time for diagonalization 0.031 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.104 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8552,-1.6714,-.7031;2.0574,-2.1289,-1.1584;-.1258,-2.656,-.6723;.9991,-1.1202,.5938;.3725,-.5988,-1.6517;-.5598,-.1313,-1.4796;1.0445,.1287,-1.8239;-2.9347,1.2573,1.7941;2.1896,.6664,.9732;-2.3398,-3.9838,1.2241;1.9667,1.4362,-1.8574;2.2136,1.5489,-.8958;-1.7114,.6795,-1.2915;-1.4233,1.5999,-1.501;2.7833,1.339,-2.3527;-1.9699,.7088,-.3518;2.3252,1.5866,.7236;1.5264,2.0554,1.0304;-2.0563,1.0402,1.4745;-1.7872,.1749,1.9195;-2.4248,-3.0748,.9303;-1.7894,-2.9803,.2081;-.5405,3.112,-1.5668;-.3687,3.2767,-.628;.3157,2.8594,-1.9322;-1.3024,-1.1866,2.5067;-1.7873,-1.9054,2.0421;-.3939,-1.2831,2.2003;-.0944,2.8551,1.2879;-.8304,2.2182,1.4436;-.1517,3.5226,1.9738; -1010.55782480 1090.05333063 -2100.61115543 -3572.68624212 1472.07508669 -2014.99161403 1004.43378923 2.00609700 60.999934525542 60.999934525542 121.999869051083 -64.261556731056 -5.530837066292 -69.792393797348 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8174 -681.6877 -681.2335 -531.2479 -531.1607 -531.0739 -531.0326 -530.7331 -530.6009 -530.4991 -530.4957 -530.3631 -192.2430 -35.6287 -34.4116 -34.2067 -31.6304 -31.3157 -31.0644 -30.9353 -30.7608 -30.5462 -30.4110 -30.2562 -30.0872 -17.8124 -17.4702 -17.2497 -16.9904 -16.9761 -16.6872 -16.5563 -16.3892 -16.2904 -16.1960 -15.9019 -15.2754 -14.9399 -14.1288 -13.6624 -13.3423 -13.1364 -13.0316 -12.8331 -12.6217 -12.5976 -12.4288 -12.1585 -12.1028 -11.8669 -11.6717 -11.4428 -11.3332 -10.9914 -10.9040 -10.8144 -10.4348 -10.4278 -10.3711 -10.3332 -10.0541 2.0539 3.0110 3.2200 3.6864 4.1685 4.7068 5.2114 5.6385 6.2811 6.6363 7.2150 7.3017 7.7941 7.9544 8.2027 8.5413 8.7904 8.9157 9.1635 9.6883 9.8559 10.7980 11.2797 12.9791 14.3188 15.1602 21.7404 22.0951 22.1801 22.6222 22.6399 23.0030 23.4748 23.6183 24.0163 24.2227 24.4581 24.9095 25.2255 25.3032 25.8291 25.9525 26.5111 26.6099 26.8161 26.9072 27.3002 27.5981 27.9124 28.5921 28.6781 28.8388 29.7957 30.0123 30.0439 30.3488 30.4890 30.9800 31.1738 31.5445 31.6158 31.9113 31.9891 32.1402 32.4062 32.7412 32.9193 33.4898 33.8187 33.9518 34.1895 34.6485 34.8316 35.1421 35.4211 35.5772 36.2168 36.6239 36.9833 37.2913 37.5824 37.8718 38.6638 40.3855 40.6992 41.0260 41.5302 42.2810 45.2470 45.9729 46.2195 46.7516 47.3112 47.4858 47.5841 47.6334 47.6845 47.7456 47.7910 47.8499 47.9024 47.9516 48.0943 48.1179 48.2505 48.3429 48.4019 48.4540 48.5621 48.6218 48.8014 48.8191 49.0089 49.3159 49.4547 49.8806 50.1825 50.3999 51.0414 51.4844 52.4150 52.4618 52.8122 53.0758 53.3165 53.6345 53.9288 54.5068 55.5673 56.8388 60.0261 66.1583 66.4390 66.7908 67.4040 67.4857 68.1849 68.7991 68.9517 69.2350 69.5124 69.7402 70.1818 72.9449 73.3013 73.3932 73.8767 74.2082 74.6998 74.8391 75.6475 77.0536 80.2317 82.1031 88.3172 88.9703 89.6519 270.4931 686.2774 688.8405 690.9489 691.5325 692.7653 694.4361 695.3222 696.0309 698.0241 890.2877 891.6655 899.6778 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.737976 -0.349696 -0.383605 -0.416782 -0.801384 0.517765 0.505916 0.436895 0.448015 0.430787 -0.886891 0.469710 -0.901328 0.458746 0.443060 0.455245 -0.875443 0.454770 -0.894814 0.479204 -0.848943 0.461963 -0.865276 0.439290 0.438651 -0.885281 0.459983 0.446442 -0.879597 0.469949 0.434672 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2620 9.3497 9.3836 9.4168 8.8014 0.4822 0.4941 0.5631 0.5520 0.5692 8.8869 0.5303 8.9013 0.5413 0.5569 0.5448 8.8754 0.5452 8.8948 0.5208 8.8489 0.5380 8.8653 0.5607 0.5613 8.8853 0.5400 0.5536 8.8796 0.5301 0.5653 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7380 -0.3497 -0.3836 -0.4168 -0.8014 0.5178 0.5059 0.4369 0.4480 0.4308 -0.8869 0.4697 -0.9013 0.4587 0.4431 0.4552 -0.8754 0.4548 -0.8948 0.4792 -0.8489 0.4620 -0.8653 0.4393 0.4387 -0.8853 0.4600 0.4464 -0.8796 0.4699 0.4347 3.6029 1.0637 1.0305 0.9914 1.8321 0.7512 0.7683 0.7914 0.8002 0.7956 1.6849 0.8042 1.6710 0.8165 0.7873 0.8126 1.6797 0.8122 1.6768 0.7959 1.6909 0.7970 1.6788 0.8198 0.8116 1.6761 0.8133 0.8037 1.6808 0.8013 0.7933 3.6029 1.0637 1.0305 0.9914 1.8321 0.7512 0.7683 0.7914 0.8002 0.7956 1.6849 0.8042 1.6710 0.8165 0.7873 0.8126 1.6797 0.8122 1.6768 0.7959 1.6909 0.7970 1.6788 0.8198 0.8116 1.6761 0.8133 0.8037 1.6808 0.8013 0.7933 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0306 0.9132 0.8517 0.7308 0.4764 0.5695 0.2675 0.1886 0.7880 0.7513 0.7965 0.6070 0.7832 0.1933 0.6540 0.6907 0.1614 0.1184 0.6906 0.1209 0.5765 0.1521 0.2177 0.7144 0.1531 0.7270 0.7527 0.6611 0.7488 0.6433 0.7908 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013321050 -1010.460468993224 -9.47447 9.02153 -0.45293 18.70509 -17.46609 1.23900 6.36753 -5.03114 1.33639 1.87782 4.77304 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8552,-1.6714,-.7031;2.0574,-2.1289,-1.1584;-.1258,-2.656,-.6723;.9991,-1.1202,.5938;.3725,-.5988,-1.6517;-.5598,-.1313,-1.4796;1.0445,.1287,-1.8239;-2.9347,1.2573,1.7941;2.1896,.6664,.9732;-2.3398,-3.9838,1.2241;1.9667,1.4362,-1.8574;2.2136,1.5489,-.8958;-1.7114,.6795,-1.2915;-1.4233,1.5999,-1.501;2.7833,1.339,-2.3527;-1.9699,.7088,-.3518;2.3252,1.5866,.7236;1.5264,2.0554,1.0304;-2.0563,1.0402,1.4745;-1.7872,.1749,1.9195;-2.4248,-3.0748,.9303;-1.7894,-2.9803,.2081;-.5405,3.112,-1.5668;-.3687,3.2767,-.628;.3157,2.8594,-1.9322;-1.3024,-1.1866,2.5067;-1.7873,-1.9054,2.0421;-.3939,-1.2831,2.2003;-.0944,2.8551,1.2879;-.8304,2.2182,1.4436;-.1517,3.5226,1.9738; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1090.0533306325 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 1.912e-02 Time for diagonalization 0.025 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 0.039 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8552,-1.6714,-.7031;2.0574,-2.1289,-1.1584;-.1258,-2.656,-.6723;.9991,-1.1202,.5938;.3725,-.5988,-1.6517;-.5598,-.1313,-1.4796;1.0445,.1287,-1.8239;-2.9347,1.2573,1.7941;2.1896,.6664,.9732;-2.3398,-3.9838,1.2241;1.9667,1.4362,-1.8574;2.2136,1.5489,-.8958;-1.7114,.6795,-1.2915;-1.4233,1.5999,-1.501;2.7833,1.339,-2.3527;-1.9699,.7088,-.3518;2.3252,1.5866,.7236;1.5264,2.0554,1.0304;-2.0563,1.0402,1.4745;-1.7872,.1749,1.9195;-2.4248,-3.0748,.9303;-1.7894,-2.9803,.2081;-.5405,3.112,-1.5668;-.3687,3.2767,-.628;.3157,2.8594,-1.9322;-1.3024,-1.1866,2.5067;-1.7873,-1.9054,2.0421;-.3939,-1.2831,2.2003;-.0944,2.8551,1.2879;-.8304,2.2182,1.4436;-.1517,3.5226,1.9738; -1010.55783212 1090.05333063 -2100.61116276 -3572.68686822 1472.07570546 -2014.99211878 1004.43428665 2.00609651 60.999934525636 60.999934525636 121.999869051272 -64.261570532101 -5.530837782176 -69.792408314278 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8197 -681.6876 -681.2333 -531.2444 -531.1613 -531.0751 -531.0338 -530.7332 -530.6024 -530.4988 -530.4975 -530.3641 -192.2439 -35.6291 -34.4121 -34.2069 -31.6297 -31.3161 -31.0648 -30.9356 -30.7611 -30.5463 -30.4115 -30.2568 -30.0874 -17.8122 -17.4695 -17.2500 -16.9908 -16.9765 -16.6873 -16.5568 -16.3895 -16.2907 -16.1965 -15.9022 -15.2757 -14.9400 -14.1292 -13.6628 -13.3425 -13.1367 -13.0320 -12.8334 -12.6221 -12.5979 -12.4289 -12.1587 -12.1030 -11.8671 -11.6718 -11.4429 -11.3331 -10.9918 -10.9044 -10.8144 -10.4349 -10.4283 -10.3710 -10.3340 -10.0543 2.0536 3.0109 3.2198 3.6862 4.1683 4.7066 5.2112 5.6383 6.2810 6.6362 7.2149 7.3014 7.7938 7.9541 8.2024 8.5411 8.7903 8.9156 9.1633 9.6884 9.8556 10.7980 11.2797 12.9788 14.3185 15.1600 21.7403 22.0949 22.1800 22.6220 22.6398 23.0028 23.4747 23.6182 24.0161 24.2226 24.4578 24.9093 25.2256 25.3031 25.8288 25.9524 26.5108 26.6096 26.8159 26.9069 27.3000 27.5979 27.9122 28.5918 28.6778 28.8386 29.7956 30.0120 30.0439 30.3484 30.4887 30.9798 31.1736 31.5441 31.6155 31.9111 31.9888 32.1399 32.4059 32.7408 32.9192 33.4896 33.8184 33.9515 34.1893 34.6484 34.8315 35.1420 35.4209 35.5771 36.2165 36.6238 36.9831 37.2910 37.5823 37.8717 38.6636 40.3854 40.6991 41.0258 41.5299 42.2811 45.2468 45.9726 46.2195 46.7513 47.3109 47.4855 47.5838 47.6333 47.6842 47.7455 47.7909 47.8497 47.9022 47.9513 48.0940 48.1177 48.2502 48.3426 48.4019 48.4537 48.5619 48.6215 48.8012 48.8188 49.0085 49.3154 49.4547 49.8805 50.1822 50.3997 51.0411 51.4843 52.4152 52.4616 52.8118 53.0757 53.3161 53.6342 53.9286 54.5066 55.5672 56.8387 60.0262 66.1580 66.4388 66.7905 67.4036 67.4853 68.1844 68.7988 68.9515 69.2348 69.5121 69.7399 70.1815 72.9446 73.3012 73.3928 73.8767 74.2079 74.6993 74.8390 75.6474 77.0532 80.2322 82.1033 88.3166 88.9699 89.6517 270.4924 686.2767 688.8397 690.9481 691.5320 692.7649 694.4358 695.3213 696.0299 698.0261 890.2865 891.6654 899.6772 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.737951 -0.349689 -0.383599 -0.416800 -0.801326 0.517752 0.505906 0.436902 0.448026 0.430788 -0.886911 0.469716 -0.901324 0.458747 0.443069 0.455242 -0.875461 0.454776 -0.894829 0.479212 -0.848941 0.461963 -0.865287 0.439294 0.438659 -0.885303 0.459990 0.446452 -0.879603 0.469952 0.434678 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2620 9.3497 9.3836 9.4168 8.8013 0.4822 0.4941 0.5631 0.5520 0.5692 8.8869 0.5303 8.9013 0.5413 0.5569 0.5448 8.8755 0.5452 8.8948 0.5208 8.8489 0.5380 8.8653 0.5607 0.5613 8.8853 0.5400 0.5535 8.8796 0.5300 0.5653 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7380 -0.3497 -0.3836 -0.4168 -0.8013 0.5178 0.5059 0.4369 0.4480 0.4308 -0.8869 0.4697 -0.9013 0.4587 0.4431 0.4552 -0.8755 0.4548 -0.8948 0.4792 -0.8489 0.4620 -0.8653 0.4393 0.4387 -0.8853 0.4600 0.4465 -0.8796 0.4700 0.4347 3.6029 1.0637 1.0305 0.9913 1.8322 0.7512 0.7683 0.7914 0.8002 0.7956 1.6849 0.8042 1.6710 0.8165 0.7873 0.8126 1.6797 0.8122 1.6768 0.7959 1.6909 0.7970 1.6788 0.8198 0.8116 1.6761 0.8133 0.8037 1.6808 0.8012 0.7933 3.6029 1.0637 1.0305 0.9913 1.8322 0.7512 0.7683 0.7914 0.8002 0.7956 1.6849 0.8042 1.6710 0.8165 0.7873 0.8126 1.6797 0.8122 1.6768 0.7959 1.6909 0.7970 1.6788 0.8198 0.8116 1.6761 0.8133 0.8037 1.6808 0.8012 0.7933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0307 0.9132 0.8517 0.7308 0.4764 0.5695 0.2675 0.1886 0.7880 0.7513 0.7965 0.6070 0.7832 0.1933 0.6540 0.6907 0.1614 0.1184 0.6906 0.1209 0.5765 0.1521 0.2177 0.7144 0.1531 0.7270 0.7527 0.6611 0.7488 0.6433 0.7908 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013321050 -1010.460476316136 -9.47447 9.02151 -0.45296 18.70509 -17.46617 1.23891 6.36753 -5.03125 1.33628 1.87769 4.77270