Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5986,-.2806,.6164;2.3836,-1.4294,.3565;2.4369,.8065,.8651;.8082,-.0074,-.5019;.6992,-.5266,1.7525;1.1677,-.9637,2.4677;-2.274,1.4561,1.4754;1.613,-2.5818,-.8019;-2.7214,1.0827,.7004;-2.0822,1.636,-.4173;-.5322,1.8176,2.4188;-.0687,.9624,2.2722;-2.5285,.1044,.7506;-.3337,2.0932,3.3153;1.0817,-3.2475,-1.2708;1.0694,-4.0146,-.6946;.4595,3.0482,.115;.1702,2.8074,1.0158;1.2771,2.5504,-.0003;-1.9344,-1.4259,.853;-1.8048,-1.7433,-.0556;-1.0391,-1.285,1.1983;-.8489,.2889,-2.9108;-1.0704,-.5992,-2.5552;.1115,.2969,-2.933;-1.5169,2.0807,-1.2055;-.682,2.4764,-.7751;-1.2587,1.3743,-1.8946;-1.2837,-2.1822,-1.8135;-.3993,-2.5978,-1.6449;-1.7948,-2.8162,-2.3208; 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 1113.2858339784 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.047e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5986,-.2806,.6164;2.3836,-1.4294,.3565;2.4369,.8065,.8651;.8082,-.0074,-.5019;.6992,-.5266,1.7525;1.1677,-.9637,2.4677;-2.274,1.4561,1.4754;1.613,-2.5818,-.8019;-2.7214,1.0827,.7004;-2.0822,1.636,-.4173;-.5322,1.8176,2.4188;-.0687,.9624,2.2722;-2.5285,.1044,.7506;-.3337,2.0932,3.3153;1.0817,-3.2475,-1.2708;1.0694,-4.0146,-.6946;.4595,3.0482,.115;.1702,2.8074,1.0158;1.2771,2.5504,-.0003;-1.9344,-1.4259,.853;-1.8048,-1.7433,-.0556;-1.0391,-1.285,1.1983;-.8489,.2889,-2.9108;-1.0704,-.5992,-2.5552;.1115,.2969,-2.933;-1.5169,2.0807,-1.2055;-.682,2.4764,-.7751;-1.2587,1.3743,-1.8946;-1.2837,-2.1822,-1.8135;-.3993,-2.5978,-1.6449;-1.7948,-2.8162,-2.3208; -1010.56297327 1113.28583398 -2123.84880725 -3619.65505431 1495.80624706 -2014.96457515 1004.40160188 2.00613437 61.000062333735 61.000062333735 122.000124667469 -64.257525883147 -5.533422150665 -69.790948033812 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 -681.5083 -681.3422 -681.1362 -531.4407 -531.0461 -530.9523 -530.8911 -530.7727 -530.6523 -530.5007 -530.4339 -530.0935 -191.7693 -35.3255 -34.0972 -33.9053 -31.9722 -31.2027 -30.9873 -30.7921 -30.6710 -30.5835 -30.3464 -30.1208 -29.8580 -17.4897 -17.2080 -17.1791 -17.0386 -16.9945 -16.7282 -16.5611 -16.3504 -16.2593 -16.0478 -15.7053 -14.9232 -14.8701 -13.8338 -13.7475 -13.3468 -13.0506 -12.9364 -12.7414 -12.5836 -12.5029 -12.2933 -12.2068 -12.0119 -11.6898 -11.6118 -11.2069 -11.0457 -10.8467 -10.7510 -10.6363 -10.5664 -10.4386 -10.3872 -10.1043 -9.8932 2.2401 2.8218 3.6083 3.9412 4.0021 4.6764 4.8488 5.9709 6.4775 6.7345 7.2046 7.5590 7.7378 8.0187 8.4127 8.7712 9.0534 9.1453 9.7726 9.9495 10.2645 10.9897 12.5310 13.4684 14.2616 15.5492 20.1988 20.9115 22.3247 22.6213 23.0974 23.2741 23.4847 23.6947 23.9575 24.0745 24.4169 24.8106 25.1604 25.6348 25.9062 25.9664 26.4661 26.5295 26.6372 26.9412 27.1306 27.5029 27.7437 27.9361 28.5519 29.3475 29.6066 29.7154 30.2130 30.5829 31.0974 31.3149 31.4868 31.6768 31.8542 32.2340 32.3120 32.5035 32.6224 33.0442 33.1801 33.5555 33.7065 34.2477 34.3794 34.9618 35.3130 35.5177 36.1552 36.3848 36.7111 36.9050 37.2211 37.6277 37.7604 38.3368 38.7196 39.8951 40.2326 40.5708 40.5821 41.6100 45.5026 46.2930 46.4956 46.7760 46.8731 46.9412 47.4479 47.4689 47.5532 47.7163 47.8007 47.8604 47.9501 48.0021 48.0937 48.1305 48.1743 48.2633 48.4812 48.6485 48.7014 48.7383 48.9043 49.2958 49.5144 49.6732 49.9761 50.3139 50.5389 50.6926 51.3175 51.7194 51.9130 52.9844 53.2286 53.3544 53.5969 54.1401 54.2851 54.6124 55.6497 57.8450 62.3380 66.3463 66.6867 67.1835 67.5754 67.9684 68.0914 68.6810 68.8749 69.1626 69.5183 71.5879 72.6677 73.0626 73.4261 73.8985 74.1496 74.4412 74.4947 75.5666 75.7286 77.4692 79.5538 84.3108 88.2296 89.2315 89.3131 270.6697 688.0491 688.5177 691.4188 692.3221 693.3422 694.7437 695.3232 695.8989 698.2836 891.0241 891.5134 899.8046 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.710268 -0.410035 -0.391726 -0.415476 -0.759000 0.439507 0.451788 0.483621 -0.894333 0.495176 -0.880694 0.475892 0.469507 0.433276 -0.865362 0.429723 -0.867102 0.456814 0.462337 -0.892654 0.448111 0.452916 -0.862755 0.469622 0.439879 -0.897407 0.489911 0.496613 -0.878726 0.474807 0.435502 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2897 9.4100 9.3917 9.4155 8.7590 0.5605 0.5482 0.5164 8.8943 0.5048 8.8807 0.5241 0.5305 0.5667 8.8654 0.5703 8.8671 0.5432 0.5377 8.8927 0.5519 0.5471 8.8628 0.5304 0.5601 8.8974 0.5101 0.5034 8.8787 0.5252 0.5645 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7103 -0.4100 -0.3917 -0.4155 -0.7590 0.4395 0.4518 0.4836 -0.8943 0.4952 -0.8807 0.4759 0.4695 0.4333 -0.8654 0.4297 -0.8671 0.4568 0.4623 -0.8927 0.4481 0.4529 -0.8628 0.4696 0.4399 -0.8974 0.4899 0.4966 -0.8787 0.4748 0.4355 3.6509 1.0078 1.0173 0.9831 1.8779 0.7849 0.8069 0.7838 1.6781 0.7758 1.6783 0.7931 0.8082 0.7955 1.6798 0.7965 1.7074 0.8098 0.7876 1.6629 0.8169 0.8079 1.7041 0.8011 0.7935 1.6785 0.7903 0.7837 1.6935 0.7984 0.7919 3.6509 1.0078 1.0173 0.9831 1.8779 0.7849 0.8069 0.7838 1.6781 0.7758 1.6783 0.7931 0.8082 0.7955 1.6798 0.7965 1.7074 0.8098 0.7876 1.6629 0.8169 0.8079 1.7041 0.8011 0.7935 1.6785 0.7903 0.7837 1.6935 0.7984 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8642 0.9440 0.9055 0.8294 0.1028 0.7766 0.1424 0.7227 0.6722 0.2821 0.6176 0.4916 0.6412 0.7922 0.1191 0.1900 0.7969 0.1698 0.6896 0.7422 0.2207 0.7073 0.7135 0.1078 0.6634 0.7814 0.2214 0.1345 0.5641 0.5570 0.6228 0.7891 0 1 0 2 0 3 0 4 1 7 4 5 4 11 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 17 12 19 14 15 14 29 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013787097 -1010.463359392056 -16.34289 16.24851 -0.09438 0.06986 -1.43379 -1.36393 -2.47349 3.22555 0.75205 1.56039 3.96619 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5988,-.2808,.6148;2.3809,-1.4316,.354;2.439,.8042,.8627;.8075,-.0055,-.5022;.6984,-.5253,1.7512;1.1648,-.963,2.4676;-2.2746,1.456,1.4763;1.616,-2.582,-.8085;-2.7217,1.0819,.7013;-2.0789,1.63,-.417;-.5328,1.8174,2.418;-.066,.9641,2.2694;-2.5301,.1034,.7539;-.3324,2.094,3.3139;1.0822,-3.2493,-1.272;1.0647,-4.0082,-.6862;.4583,3.0506,.1163;.1693,2.81,1.0172;1.2755,2.5522,.0008;-1.9351,-1.4275,.8521;-1.8062,-1.7454,-.0565;-1.0397,-1.2852,1.1963;-.8466,.2888,-2.9088;-1.066,-.5991,-2.5517;.1147,.2987,-2.9335;-1.5172,2.0801,-1.2043;-.6851,2.4819,-.7739;-1.2537,1.3767,-1.8942;-1.2838,-2.1856,-1.8132;-.4002,-2.6034,-1.645;-1.797,-2.8167,-2.3218; 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 1113.2559565271 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.048e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.034 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5988,-.2808,.6148;2.3809,-1.4316,.354;2.439,.8042,.8627;.8075,-.0055,-.5022;.6984,-.5253,1.7512;1.1648,-.963,2.4676;-2.2746,1.456,1.4763;1.616,-2.582,-.8085;-2.7217,1.0819,.7013;-2.0789,1.63,-.417;-.5328,1.8174,2.418;-.066,.9641,2.2694;-2.5301,.1034,.7539;-.3324,2.094,3.3139;1.0822,-3.2493,-1.272;1.0647,-4.0082,-.6862;.4583,3.0506,.1163;.1693,2.81,1.0172;1.2755,2.5522,.0008;-1.9351,-1.4275,.8521;-1.8062,-1.7454,-.0565;-1.0397,-1.2852,1.1963;-.8466,.2888,-2.9088;-1.066,-.5991,-2.5517;.1147,.2987,-2.9335;-1.5172,2.0801,-1.2043;-.6851,2.4819,-.7739;-1.2537,1.3767,-1.8942;-1.2838,-2.1856,-1.8132;-.4002,-2.6034,-1.645;-1.797,-2.8167,-2.3218; -1010.56296683 1113.25595653 -2123.81892336 -3619.59348427 1495.77456091 -2014.96323618 1004.40026934 2.00613570 61.000066308344 61.000066308344 122.000132616689 -64.257307813655 -5.533400716045 -69.790708529699 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 -681.5101 -681.3413 -681.1423 -531.4440 -531.0401 -530.9504 -530.8939 -530.7737 -530.6576 -530.4964 -530.4335 -530.0907 -191.7713 -35.3282 -34.0988 -33.9110 -31.9750 -31.2012 -30.9861 -30.7923 -30.6697 -30.5840 -30.3455 -30.1167 -29.8546 -17.4916 -17.2098 -17.1823 -17.0358 -16.9949 -16.7280 -16.5555 -16.3531 -16.2546 -16.0452 -15.7069 -14.9270 -14.8721 -13.8285 -13.7460 -13.3467 -13.0499 -12.9389 -12.7444 -12.5837 -12.5030 -12.2954 -12.2083 -12.0114 -11.6924 -11.6125 -11.2094 -11.0450 -10.8423 -10.7500 -10.6390 -10.5655 -10.4410 -10.3879 -10.1051 -9.8898 2.2404 2.8231 3.6079 3.9381 4.0038 4.6675 4.8491 5.9746 6.4741 6.7316 7.2045 7.5568 7.7381 8.0129 8.4112 8.7643 9.0518 9.1495 9.7719 9.9505 10.2596 10.9915 12.5210 13.4678 14.2568 15.5520 20.1984 20.9182 22.3278 22.6222 23.0917 23.2793 23.4844 23.6921 23.9546 24.0772 24.4021 24.8069 25.1448 25.6318 25.9070 25.9664 26.4675 26.5235 26.6433 26.9487 27.1309 27.4996 27.7410 27.9447 28.5517 29.3455 29.6138 29.7096 30.2052 30.5846 31.0903 31.3109 31.4870 31.6733 31.8511 32.2294 32.3147 32.5034 32.6115 33.0470 33.1780 33.5467 33.7041 34.2468 34.3744 34.9628 35.3044 35.5264 36.1482 36.3944 36.7111 36.9187 37.2181 37.6301 37.7640 38.3468 38.7295 39.8871 40.2498 40.5559 40.5824 41.6090 45.5007 46.2929 46.4993 46.7730 46.8681 46.9396 47.4368 47.4721 47.5560 47.7221 47.8014 47.8617 47.9531 48.0013 48.0907 48.1306 48.1750 48.2639 48.4798 48.6465 48.7001 48.7420 48.8994 49.2985 49.5239 49.6701 49.9809 50.3270 50.5156 50.6884 51.2949 51.7236 51.9072 52.9810 53.2267 53.3472 53.5945 54.1265 54.2829 54.6127 55.6492 57.8566 62.3203 66.3343 66.6844 67.1722 67.5686 67.9563 68.0800 68.6786 68.8824 69.1730 69.5186 71.5763 72.6714 73.0626 73.4086 73.8863 74.1541 74.4385 74.4975 75.5593 75.7203 77.4733 79.5564 84.2960 88.2273 89.2268 89.3243 270.6680 688.0424 688.5109 691.4197 692.3218 693.3296 694.7534 695.3167 695.8885 698.2905 891.0235 891.5147 899.8118 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.710307 -0.410171 -0.391271 -0.415399 -0.759247 0.439365 0.451797 0.483508 -0.894090 0.495006 -0.880886 0.476056 0.469513 0.433182 -0.864924 0.429677 -0.867136 0.456717 0.462266 -0.892774 0.448092 0.452840 -0.862522 0.469588 0.439771 -0.897321 0.490032 0.496656 -0.878773 0.474638 0.435502 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2897 9.4102 9.3913 9.4154 8.7592 0.5606 0.5482 0.5165 8.8941 0.5050 8.8809 0.5239 0.5305 0.5668 8.8649 0.5703 8.8671 0.5433 0.5377 8.8928 0.5519 0.5472 8.8625 0.5304 0.5602 8.8973 0.5100 0.5033 8.8788 0.5254 0.5645 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7103 -0.4102 -0.3913 -0.4154 -0.7592 0.4394 0.4518 0.4835 -0.8941 0.4950 -0.8809 0.4761 0.4695 0.4332 -0.8649 0.4297 -0.8671 0.4567 0.4623 -0.8928 0.4481 0.4528 -0.8625 0.4696 0.4398 -0.8973 0.4900 0.4967 -0.8788 0.4746 0.4355 3.6509 1.0076 1.0179 0.9832 1.8775 0.7850 0.8068 0.7839 1.6785 0.7760 1.6781 0.7930 0.8081 0.7956 1.6807 0.7965 1.7072 0.8099 0.7876 1.6627 0.8170 0.8080 1.7043 0.8011 0.7936 1.6785 0.7902 0.7837 1.6933 0.7986 0.7920 3.6509 1.0076 1.0179 0.9832 1.8775 0.7850 0.8068 0.7839 1.6785 0.7760 1.6781 0.7930 0.8081 0.7956 1.6807 0.7965 1.7072 0.8099 0.7876 1.6627 0.8170 0.8080 1.7043 0.8011 0.7936 1.6785 0.7902 0.7837 1.6933 0.7986 0.7920 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8641 0.9449 0.9056 0.8285 0.1027 0.7766 0.1428 0.7228 0.6726 0.2823 0.6178 0.4915 0.6406 0.7923 0.1194 0.1898 0.7969 0.1701 0.6894 0.7424 0.2205 0.7073 0.7135 0.1079 0.6636 0.7815 0.2213 0.1342 0.5643 0.5571 0.6227 0.7891 0 1 0 2 0 3 0 4 1 7 4 5 4 11 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 17 12 19 14 15 14 29 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013786312 -1010.463375817078 -16.33720 16.24817 -0.08903 0.08717 -1.43520 -1.34803 -2.45750 3.21086 0.75336 1.54683 3.93172 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5994,-.2807,.6119;2.378,-1.4338,.3494;2.4422,.8013,.859;.807,-.0023,-.5034;.698,-.523,1.7489;1.1614,-.9614,2.467;-2.2736,1.451,1.4783;1.6177,-2.5821,-.8181;-2.7219,1.0799,.7024;-2.0816,1.636,-.4141;-.5305,1.8189,2.416;-.0681,.9629,2.2665;-2.5301,.1011,.7509;-.3293,2.0938,3.3123;1.082,-3.2537,-1.2732;1.0554,-3.999,-.6704;.4568,3.0563,.1173;.1673,2.8152,1.018;1.2743,2.5583,.0024;-1.9359,-1.4305,.8515;-1.808,-1.7494,-.057;-1.0403,-1.2856,1.1938;-.8412,.2892,-2.9057;-1.0585,-.5995,-2.5494;.1208,.3016,-2.9316;-1.5164,2.0798,-1.2019;-.6833,2.4795,-.7718;-1.2554,1.373,-1.8888;-1.2841,-2.1901,-1.8121;-.3999,-2.6082,-1.6474;-1.7991,-2.8173,-2.3236; 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 1113.1769160606 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.053e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5994,-.2807,.6119;2.378,-1.4338,.3494;2.4422,.8013,.859;.807,-.0023,-.5034;.698,-.523,1.7489;1.1614,-.9614,2.467;-2.2736,1.451,1.4783;1.6177,-2.5821,-.8181;-2.7219,1.0799,.7024;-2.0816,1.636,-.4141;-.5305,1.8189,2.416;-.0681,.9629,2.2665;-2.5301,.1011,.7509;-.3293,2.0938,3.3123;1.082,-3.2537,-1.2732;1.0554,-3.999,-.6704;.4568,3.0563,.1173;.1673,2.8152,1.018;1.2743,2.5583,.0024;-1.9359,-1.4305,.8515;-1.808,-1.7494,-.057;-1.0403,-1.2856,1.1938;-.8412,.2892,-2.9057;-1.0585,-.5995,-2.5494;.1208,.3016,-2.9316;-1.5164,2.0798,-1.2019;-.6833,2.4795,-.7718;-1.2554,1.373,-1.8888;-1.2841,-2.1901,-1.8121;-.3999,-2.6082,-1.6474;-1.7991,-2.8173,-2.3236; -1010.56292562 1113.17691606 -2123.73984168 -3619.42473844 1495.68489675 -2014.96093601 1004.39801039 2.00613792 61.000060759549 61.000060759549 122.000121519097 -64.256897149455 -5.533341775927 -69.790238925383 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 -681.5119 -681.3459 -681.1437 -531.4511 -531.0373 -530.9530 -530.8942 -530.7831 -530.6576 -530.5038 -530.4380 -530.0929 -191.7744 -35.3321 -34.1021 -33.9164 -31.9825 -31.2000 -30.9869 -30.7931 -30.6727 -30.5850 -30.3484 -30.1155 -29.8564 -17.4992 -17.2148 -17.1882 -17.0359 -16.9982 -16.7216 -16.5550 -16.3560 -16.2566 -16.0478 -15.7104 -14.9309 -14.8766 -13.8232 -13.7468 -13.3506 -13.0538 -12.9392 -12.7468 -12.5872 -12.5065 -12.2997 -12.2145 -12.0152 -11.6961 -11.6160 -11.2115 -11.0454 -10.8410 -10.7521 -10.6404 -10.5702 -10.4453 -10.3894 -10.1068 -9.8941 2.2359 2.8217 3.6035 3.9334 4.0041 4.6590 4.8418 5.9742 6.4627 6.7246 7.2046 7.5491 7.7340 8.0113 8.4103 8.7582 9.0443 9.1467 9.7677 9.9391 10.2583 10.9714 12.5070 13.4679 14.2476 15.5513 20.2046 20.9044 22.3261 22.6225 23.0788 23.2642 23.4782 23.6778 23.9400 24.0681 24.3933 24.8102 25.1380 25.6294 25.9071 25.9725 26.4629 26.5138 26.6491 26.9581 27.1210 27.4968 27.7452 27.9490 28.5481 29.3410 29.6080 29.7093 30.1983 30.5911 31.0817 31.3064 31.4696 31.6677 31.8528 32.2247 32.3194 32.4947 32.5876 33.0422 33.1717 33.5363 33.6946 34.2380 34.3647 34.9677 35.3057 35.5209 36.1532 36.3987 36.7106 36.9335 37.2300 37.6303 37.7619 38.3541 38.7464 39.8988 40.2725 40.5645 40.5887 41.6130 45.4930 46.2981 46.5060 46.7637 46.8621 46.9354 47.4216 47.4758 47.5546 47.7258 47.7984 47.8558 47.9518 47.9968 48.0914 48.1294 48.1719 48.2617 48.4772 48.6485 48.6960 48.7401 48.8983 49.3030 49.5107 49.6553 49.9789 50.3083 50.4820 50.6740 51.3084 51.7137 51.8900 52.9830 53.2148 53.3420 53.5955 54.1207 54.2718 54.6119 55.6455 57.8577 62.2954 66.3095 66.6832 67.1673 67.5472 67.9235 68.0453 68.6633 68.8812 69.1667 69.5058 71.5615 72.6717 73.0597 73.4103 73.8641 74.1635 74.4072 74.5073 75.5389 75.6994 77.4611 79.5612 84.2768 88.2205 89.2174 89.3424 270.6658 688.0266 688.4962 691.4080 692.3232 693.3224 694.7444 695.2983 695.8891 698.2777 891.0169 891.5190 899.8118 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.710291 -0.410388 -0.390402 -0.415331 -0.759732 0.439263 0.451682 0.483235 -0.894276 0.495245 -0.881074 0.476023 0.469352 0.433220 -0.864025 0.429550 -0.866682 0.456795 0.461964 -0.892671 0.448131 0.452572 -0.862368 0.469326 0.439898 -0.897338 0.489937 0.496784 -0.878895 0.474357 0.435558 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2897 9.4104 9.3904 9.4153 8.7597 0.5607 0.5483 0.5168 8.8943 0.5048 8.8811 0.5240 0.5306 0.5668 8.8640 0.5705 8.8667 0.5432 0.5380 8.8927 0.5519 0.5474 8.8624 0.5307 0.5601 8.8973 0.5101 0.5032 8.8789 0.5256 0.5644 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7103 -0.4104 -0.3904 -0.4153 -0.7597 0.4393 0.4517 0.4832 -0.8943 0.4952 -0.8811 0.4760 0.4694 0.4332 -0.8640 0.4295 -0.8667 0.4568 0.4620 -0.8927 0.4481 0.4526 -0.8624 0.4693 0.4399 -0.8973 0.4899 0.4968 -0.8789 0.4744 0.4356 3.6508 1.0073 1.0189 0.9832 1.8769 0.7851 0.8069 0.7841 1.6782 0.7759 1.6779 0.7931 0.8083 0.7956 1.6822 0.7965 1.7078 0.8099 0.7876 1.6628 0.8170 0.8082 1.7045 0.8014 0.7936 1.6785 0.7904 0.7837 1.6930 0.7988 0.7919 3.6508 1.0073 1.0189 0.9832 1.8769 0.7851 0.8069 0.7841 1.6782 0.7759 1.6779 0.7931 0.8083 0.7956 1.6822 0.7965 1.7078 0.8099 0.7876 1.6628 0.8170 0.8082 1.7045 0.8014 0.7936 1.6785 0.7904 0.7837 1.6930 0.7988 0.7919 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8640 0.9466 0.9054 0.8271 0.1024 0.7767 0.1434 0.7227 0.6733 0.2820 0.6178 0.4919 0.6401 0.7922 0.1196 0.1899 0.7971 0.1706 0.6892 0.7430 0.2209 0.7071 0.7137 0.1082 0.6640 0.7814 0.2211 0.1339 0.5640 0.5571 0.6226 0.7890 0 1 0 2 0 3 0 4 1 7 4 5 4 11 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 17 12 19 14 15 14 29 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013786159 -1010.463383601195 -16.34719 16.25133 -0.09586 0.09990 -1.43273 -1.33282 -2.42792 3.18520 0.75728 1.53593 3.90402 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5995,-.2798,.6112;2.3796,-1.4317,.3484;2.4414,.8029,.859;.8074,-.0022,-.5045;.6986,-.5236,1.7481;1.1626,-.9611,2.466;-2.2739,1.451,1.4782;1.6152,-2.5824,-.8172;-2.7222,1.0795,.7026;-2.0804,1.6328,-.4147;-.5307,1.8177,2.4162;-.0657,.9633,2.2658;-2.5311,.1008,.7515;-.3297,2.0925,3.3124;1.081,-3.2558,-1.2717;1.0522,-3.9993,-.666;.4564,3.0568,.1183;.1674,2.8134,1.0186;1.2744,2.5599,.0017;-1.9358,-1.4304,.8507;-1.8077,-1.7492,-.0578;-1.0402,-1.2865,1.1935;-.841,.2892,-2.9062;-1.0605,-.5986,-2.5498;.1201,.3003,-2.9291;-1.5162,2.0797,-1.2017;-.684,2.4806,-.771;-1.2533,1.3746,-1.8898;-1.2836,-2.1895,-1.8128;-.399,-2.6067,-1.6481;-1.7976,-2.8172,-2.3247; 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 1113.1830316610 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.052e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5995,-.2798,.6112;2.3796,-1.4317,.3484;2.4414,.8029,.859;.8074,-.0022,-.5045;.6986,-.5236,1.7481;1.1626,-.9611,2.466;-2.2739,1.451,1.4782;1.6152,-2.5824,-.8172;-2.7222,1.0795,.7026;-2.0804,1.6328,-.4147;-.5307,1.8177,2.4162;-.0657,.9633,2.2658;-2.5311,.1008,.7515;-.3297,2.0925,3.3124;1.081,-3.2558,-1.2717;1.0522,-3.9993,-.666;.4564,3.0568,.1183;.1674,2.8134,1.0186;1.2744,2.5599,.0017;-1.9358,-1.4304,.8507;-1.8077,-1.7492,-.0578;-1.0402,-1.2865,1.1935;-.841,.2892,-2.9062;-1.0605,-.5986,-2.5498;.1201,.3003,-2.9291;-1.5162,2.0797,-1.2017;-.684,2.4806,-.771;-1.2533,1.3746,-1.8898;-1.2836,-2.1895,-1.8128;-.399,-2.6067,-1.6481;-1.7976,-2.8172,-2.3247; -1010.56293232 1113.18303166 -2123.74596398 -3619.42857588 1495.68261190 -2014.96280300 1004.39987068 2.00613606 61.000061107120 61.000061107120 122.000122214239 -64.257111750030 -5.533351821985 -69.790463572015 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 -681.5106 -681.3487 -681.1454 -531.4521 -531.0387 -530.9544 -530.9011 -530.7796 -530.6619 -530.5030 -530.4390 -530.0948 -191.7754 -35.3335 -34.1020 -33.9183 -31.9832 -31.2019 -30.9897 -30.7968 -30.6745 -30.5876 -30.3508 -30.1187 -29.8585 -17.4979 -17.2167 -17.1891 -17.0374 -16.9991 -16.7207 -16.5618 -16.3579 -16.2598 -16.0490 -15.7120 -14.9316 -14.8793 -13.8258 -13.7474 -13.3513 -13.0557 -12.9412 -12.7486 -12.5891 -12.5081 -12.3020 -12.2161 -12.0165 -11.6968 -11.6180 -11.2130 -11.0465 -10.8431 -10.7534 -10.6419 -10.5721 -10.4475 -10.3916 -10.1094 -9.8946 2.2341 2.8201 3.6024 3.9354 4.0035 4.6606 4.8415 5.9714 6.4589 6.7236 7.2031 7.5482 7.7326 8.0128 8.4076 8.7598 9.0449 9.1428 9.7654 9.9367 10.2525 10.9751 12.5080 13.4671 14.2509 15.5511 20.2024 20.9097 22.3207 22.6212 23.0740 23.2668 23.4776 23.6809 23.9420 24.0696 24.3945 24.8083 25.1402 25.6282 25.9066 25.9698 26.4630 26.5162 26.6491 26.9557 27.1238 27.4989 27.7443 27.9476 28.5480 29.3404 29.6086 29.7027 30.2008 30.5912 31.0802 31.3042 31.4712 31.6687 31.8501 32.2202 32.3162 32.4965 32.5854 33.0426 33.1712 33.5346 33.6872 34.2389 34.3632 34.9638 35.3073 35.5217 36.1476 36.4006 36.7119 36.9441 37.2289 37.6261 37.7633 38.3477 38.7391 39.8982 40.2632 40.5543 40.5843 41.6098 45.4927 46.3026 46.5062 46.7641 46.8604 46.9349 47.4203 47.4754 47.5498 47.7208 47.7968 47.8543 47.9508 47.9959 48.0881 48.1251 48.1705 48.2602 48.4760 48.6458 48.6939 48.7384 48.8953 49.3027 49.5104 49.6556 49.9719 50.3116 50.4868 50.6726 51.3003 51.7139 51.8913 52.9800 53.2167 53.3408 53.5940 54.1231 54.2740 54.6120 55.6465 57.8567 62.2989 66.3095 66.6849 67.1707 67.5444 67.9239 68.0369 68.6607 68.8786 69.1713 69.5043 71.5634 72.6734 73.0640 73.4086 73.8669 74.1603 74.4041 74.4947 75.5316 75.6977 77.4498 79.5447 84.2789 88.2205 89.2226 89.3366 270.6648 688.0254 688.4955 691.4088 692.3195 693.3257 694.7488 695.3010 695.8811 698.2796 891.0174 891.5207 899.8126 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.710085 -0.410294 -0.390511 -0.415335 -0.759705 0.439317 0.451734 0.483227 -0.894176 0.495116 -0.881077 0.476093 0.469435 0.433236 -0.863951 0.429595 -0.866744 0.456828 0.461948 -0.892718 0.448126 0.452563 -0.862369 0.469282 0.439943 -0.897216 0.489912 0.496684 -0.878933 0.474310 0.435595 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2899 9.4103 9.3905 9.4153 8.7597 0.5607 0.5483 0.5168 8.8942 0.5049 8.8811 0.5239 0.5306 0.5668 8.8640 0.5704 8.8667 0.5432 0.5381 8.8927 0.5519 0.5474 8.8624 0.5307 0.5601 8.8972 0.5101 0.5033 8.8789 0.5257 0.5644 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7101 -0.4103 -0.3905 -0.4153 -0.7597 0.4393 0.4517 0.4832 -0.8942 0.4951 -0.8811 0.4761 0.4694 0.4332 -0.8640 0.4296 -0.8667 0.4568 0.4619 -0.8927 0.4481 0.4526 -0.8624 0.4693 0.4399 -0.8972 0.4899 0.4967 -0.8789 0.4743 0.4356 3.6512 1.0074 1.0187 0.9833 1.8769 0.7850 0.8069 0.7841 1.6783 0.7760 1.6780 0.7931 0.8082 0.7955 1.6823 0.7965 1.7077 0.8099 0.7876 1.6627 0.8170 0.8082 1.7046 0.8014 0.7935 1.6786 0.7904 0.7838 1.6930 0.7989 0.7919 3.6512 1.0074 1.0187 0.9833 1.8769 0.7850 0.8069 0.7841 1.6783 0.7760 1.6780 0.7931 0.8082 0.7955 1.6823 0.7965 1.7077 0.8099 0.7876 1.6627 0.8170 0.8082 1.7046 0.8014 0.7935 1.6786 0.7904 0.7838 1.6930 0.7989 0.7919 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8643 0.9464 0.9054 0.8273 0.1022 0.7766 0.1434 0.7227 0.6734 0.2821 0.6179 0.4918 0.6400 0.7922 0.1198 0.1897 0.7970 0.1706 0.6890 0.7431 0.2209 0.7071 0.7138 0.1082 0.6642 0.7812 0.2212 0.1338 0.5640 0.5572 0.6226 0.7890 0 1 0 2 0 3 0 4 1 7 4 5 4 11 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 17 12 19 14 15 14 29 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013787855 -1010.463385914641 -16.34988 16.25293 -0.09695 0.09235 -1.42388 -1.33154 -2.42061 3.18066 0.76005 1.53625 3.90483 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5995,-.2798,.6112;2.3796,-1.4317,.3484;2.4414,.8029,.859;.8074,-.0022,-.5045;.6986,-.5236,1.7481;1.1626,-.9611,2.466;-2.2739,1.451,1.4782;1.6152,-2.5824,-.8172;-2.7222,1.0795,.7026;-2.0804,1.6328,-.4147;-.5307,1.8177,2.4162;-.0657,.9633,2.2658;-2.5311,.1008,.7515;-.3297,2.0925,3.3124;1.081,-3.2558,-1.2717;1.0522,-3.9993,-.666;.4564,3.0568,.1183;.1674,2.8134,1.0186;1.2744,2.5599,.0017;-1.9358,-1.4304,.8507;-1.8077,-1.7492,-.0578;-1.0402,-1.2865,1.1935;-.841,.2892,-2.9062;-1.0605,-.5986,-2.5498;.1201,.3003,-2.9291;-1.5162,2.0797,-1.2017;-.684,2.4806,-.771;-1.2533,1.3746,-1.8898;-1.2836,-2.1895,-1.8128;-.399,-2.6067,-1.6481;-1.7976,-2.8172,-2.3247; 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 1113.1830316610 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.052e-02 Time for diagonalization 0.020 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 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5995,-.2798,.6112;2.3796,-1.4317,.3484;2.4414,.8029,.859;.8074,-.0022,-.5045;.6986,-.5236,1.7481;1.1626,-.9611,2.466;-2.2739,1.451,1.4782;1.6152,-2.5824,-.8172;-2.7222,1.0795,.7026;-2.0804,1.6328,-.4147;-.5307,1.8177,2.4162;-.0657,.9633,2.2658;-2.5311,.1008,.7515;-.3297,2.0925,3.3124;1.081,-3.2558,-1.2717;1.0522,-3.9993,-.666;.4564,3.0568,.1183;.1674,2.8134,1.0186;1.2744,2.5599,.0017;-1.9358,-1.4304,.8507;-1.8077,-1.7492,-.0578;-1.0402,-1.2865,1.1935;-.841,.2892,-2.9062;-1.0605,-.5986,-2.5498;.1201,.3003,-2.9291;-1.5162,2.0797,-1.2017;-.684,2.4806,-.771;-1.2533,1.3746,-1.8898;-1.2836,-2.1895,-1.8128;-.399,-2.6067,-1.6481;-1.7976,-2.8172,-2.3247; -1010.56293818 1113.18303166 -2123.74596984 -3619.42914023 1495.68317039 -2014.96318186 1004.40024367 2.00613570 61.000061106310 61.000061106310 122.000122212621 -64.257122673070 -5.533352326348 -69.790474999418 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 -681.5099 -681.3492 -681.1453 -531.4505 -531.0393 -530.9544 -530.8988 -530.7851 -530.6627 -530.5029 -530.4405 -530.0958 -191.7762 -35.3337 -34.1021 -33.9185 -31.9828 -31.2019 -30.9898 -30.7973 -30.6747 -30.5881 -30.3512 -30.1192 -29.8589 -17.4978 -17.2170 -17.1888 -17.0375 -16.9991 -16.7204 -16.5633 -16.3581 -16.2598 -16.0493 -15.7122 -14.9317 -14.8796 -13.8261 -13.7476 -13.3515 -13.0557 -12.9413 -12.7488 -12.5895 -12.5082 -12.3022 -12.2161 -12.0167 -11.6969 -11.6182 -11.2131 -11.0469 -10.8433 -10.7534 -10.6415 -10.5736 -10.4477 -10.3915 -10.1099 -9.8950 2.2339 2.8201 3.6023 3.9351 4.0035 4.6603 4.8414 5.9713 6.4589 6.7234 7.2030 7.5478 7.7324 8.0125 8.4075 8.7595 9.0448 9.1426 9.7652 9.9365 10.2526 10.9748 12.5074 13.4667 14.2505 15.5507 20.2023 20.9097 22.3207 22.6211 23.0740 23.2670 23.4774 23.6808 23.9418 24.0693 24.3941 24.8081 25.1400 25.6282 25.9065 25.9698 26.4627 26.5159 26.6490 26.9555 27.1235 27.4988 27.7442 27.9473 28.5479 29.3402 29.6086 29.7025 30.2007 30.5910 31.0797 31.3039 31.4708 31.6685 31.8499 32.2200 32.3160 32.4965 32.5853 33.0423 33.1712 33.5344 33.6870 34.2388 34.3631 34.9637 35.3071 35.5216 36.1474 36.4005 36.7118 36.9436 37.2288 37.6260 37.7632 38.3476 38.7389 39.8981 40.2630 40.5542 40.5839 41.6098 45.4925 46.3024 46.5060 46.7644 46.8608 46.9346 47.4203 47.4754 47.5497 47.7196 47.7968 47.8542 47.9506 47.9960 48.0879 48.1238 48.1703 48.2603 48.4757 48.6454 48.6938 48.7382 48.8950 49.3024 49.5102 49.6553 49.9714 50.3117 50.4869 50.6723 51.3002 51.7136 51.8911 52.9798 53.2166 53.3406 53.5938 54.1230 54.2738 54.6116 55.6462 57.8564 62.2984 66.3093 66.6845 67.1705 67.5440 67.9232 68.0368 68.6604 68.8785 69.1713 69.5041 71.5629 72.6732 73.0637 73.4083 73.8664 74.1602 74.4037 74.4946 75.5316 75.6976 77.4497 79.5451 84.2784 88.2202 89.2223 89.3362 270.6641 688.0248 688.4954 691.4078 692.3194 693.3244 694.7477 695.3005 695.8803 698.2804 891.0174 891.5208 899.8126 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.710069 -0.410282 -0.390504 -0.415334 -0.759723 0.439327 0.451736 0.483215 -0.894177 0.495110 -0.881076 0.476094 0.469435 0.433237 -0.863922 0.429583 -0.866755 0.456832 0.461951 -0.892728 0.448130 0.452568 -0.862442 0.469307 0.439974 -0.897184 0.489906 0.496684 -0.878938 0.474308 0.435599 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2899 9.4103 9.3905 9.4153 8.7597 0.5607 0.5483 0.5168 8.8942 0.5049 8.8811 0.5239 0.5306 0.5668 8.8639 0.5704 8.8668 0.5432 0.5380 8.8927 0.5519 0.5474 8.8624 0.5307 0.5600 8.8972 0.5101 0.5033 8.8789 0.5257 0.5644 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7101 -0.4103 -0.3905 -0.4153 -0.7597 0.4393 0.4517 0.4832 -0.8942 0.4951 -0.8811 0.4761 0.4694 0.4332 -0.8639 0.4296 -0.8668 0.4568 0.4620 -0.8927 0.4481 0.4526 -0.8624 0.4693 0.4400 -0.8972 0.4899 0.4967 -0.8789 0.4743 0.4356 3.6512 1.0074 1.0187 0.9833 1.8769 0.7850 0.8069 0.7841 1.6783 0.7760 1.6780 0.7931 0.8082 0.7955 1.6824 0.7965 1.7077 0.8099 0.7876 1.6626 0.8170 0.8082 1.7045 0.8014 0.7935 1.6786 0.7904 0.7837 1.6930 0.7989 0.7919 3.6512 1.0074 1.0187 0.9833 1.8769 0.7850 0.8069 0.7841 1.6783 0.7760 1.6780 0.7931 0.8082 0.7955 1.6824 0.7965 1.7077 0.8099 0.7876 1.6626 0.8170 0.8082 1.7045 0.8014 0.7935 1.6786 0.7904 0.7837 1.6930 0.7989 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8643 0.9464 0.9054 0.8272 0.1022 0.7766 0.1434 0.7227 0.6735 0.2821 0.6179 0.4918 0.6400 0.7922 0.1198 0.1897 0.7971 0.1706 0.6890 0.7431 0.2209 0.7071 0.7138 0.1082 0.6641 0.7812 0.2212 0.1338 0.5640 0.5572 0.6226 0.7890 0 1 0 2 0 3 0 4 1 7 4 5 4 11 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 17 12 19 14 15 14 29 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013787855 -1010.463391778670 -16.34988 16.25295 -0.09694 0.09235 -1.42392 -1.33157 -2.42061 3.18068 0.76007 1.53629 3.90494