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:1.1254,-1.3037,-.7132;.8718,.1003,-.6709;.6763,-1.7849,-1.9443;2.4533,-1.5262,-.4982;.3344,-1.9867,.3551;-.7251,-1.9163,.2835;.6344,-1.7611,1.3019;-.5427,1.062,-1.1778;.5648,1.7958,2.0832;-2.3689,-1.5815,-3.3038;1.0519,-1.2551,2.6857;.7015,-.3398,2.7852;-2.1065,-1.7138,.1785;-2.3044,-.847,.6266;2.0085,-1.1961,2.7378;-2.3065,-1.5801,-.7627;.0136,1.2261,2.6955;-.081,1.7123,3.5173;-1.3262,1.6037,-1.3622;-1.8101,1.1059,-2.031;-1.9529,-1.069,-2.6087;-1.0255,-1.3489,-2.5864;-.1142,3.9927,-.67;.3184,4.4151,-1.413;-.6837,3.3002,-1.0462;-2.3757,.7111,1.2021;-2.1876,1.2263,.4044;-1.6312,.8908,1.8;1.4715,2.5931,1.0333;.9358,3.1842,.4591;1.8255,1.9227,.4417; 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 1096.7560845793 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 1.828e-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 0.014 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;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:1.1254,-1.3037,-.7132;.8718,.1003,-.6709;.6763,-1.7849,-1.9443;2.4533,-1.5262,-.4982;.3344,-1.9867,.3551;-.7251,-1.9163,.2835;.6344,-1.7611,1.3019;-.5427,1.062,-1.1778;.5648,1.7958,2.0832;-2.3689,-1.5815,-3.3038;1.0519,-1.2551,2.6857;.7015,-.3398,2.7852;-2.1065,-1.7138,.1785;-2.3044,-.847,.6266;2.0085,-1.1961,2.7378;-2.3065,-1.5801,-.7627;.0136,1.2261,2.6955;-.081,1.7123,3.5173;-1.3262,1.6037,-1.3622;-1.8101,1.1059,-2.031;-1.9529,-1.069,-2.6087;-1.0255,-1.3489,-2.5864;-.1142,3.9927,-.67;.3184,4.4151,-1.413;-.6837,3.3002,-1.0462;-2.3757,.7111,1.2021;-2.1876,1.2263,.4044;-1.6312,.8908,1.8;1.4715,2.5931,1.0333;.9358,3.1842,.4591;1.8255,1.9227,.4417; -1010.55687903 1096.75608458 -2107.31296361 -3586.03263437 1478.71967075 -2015.00011572 1004.44323669 2.00608660 61.000103811183 61.000103811183 122.000207622366 -64.263103414969 -5.530422094331 -69.793525509300 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 -682.0619 -681.8573 -681.3798 -531.1457 -531.1118 -530.9683 -530.9484 -530.8543 -530.6559 -530.4934 -530.4781 -530.1078 -192.3447 -35.8009 -34.5817 -34.3707 -31.5464 -31.1637 -31.1008 -30.9592 -30.7429 -30.6520 -30.3685 -30.2090 -29.9168 -17.8467 -17.4881 -17.1566 -17.0040 -16.9543 -16.8106 -16.6115 -16.3517 -16.3386 -16.0420 -15.9648 -15.3893 -15.0663 -13.7630 -13.6163 -13.5678 -13.3373 -13.0906 -12.8024 -12.6629 -12.5806 -12.4088 -12.2420 -12.1976 -11.9011 -11.6936 -11.5873 -11.4348 -10.9298 -10.7906 -10.7053 -10.5827 -10.4168 -10.3331 -10.2960 -9.8785 2.0628 2.7939 3.3284 3.9050 4.3434 4.4631 5.1615 5.6484 6.4098 6.7480 7.0301 7.2103 7.3513 7.9489 8.2264 8.4113 8.6396 9.1472 9.3155 9.7019 10.2101 10.7316 11.5564 12.5404 14.5402 15.0028 21.1863 21.9780 22.3843 22.8743 22.9163 23.2823 23.3332 23.7868 24.0229 24.2782 24.4995 24.7304 25.3125 25.4477 25.6394 25.9082 26.0678 26.2334 26.5844 26.8903 27.4084 27.7566 28.0312 28.3326 28.5965 28.8624 29.3810 29.7727 30.1490 30.2948 30.5611 30.7479 31.3957 31.5798 31.8459 31.9795 32.4354 32.4440 32.7353 32.8445 33.0649 33.1514 33.4376 33.6927 34.1133 34.6604 34.6858 35.1639 35.4879 35.8929 36.3555 36.4431 36.6502 36.7087 37.4989 37.7415 38.9807 39.5163 40.6748 40.8833 41.5399 42.1379 45.1588 46.0552 46.1097 46.8332 47.4046 47.4309 47.5907 47.6402 47.7118 47.8024 47.8395 47.8628 48.0236 48.0690 48.0967 48.1861 48.2249 48.3169 48.3794 48.4785 48.5799 48.6532 48.7312 48.8259 48.9924 49.1370 49.2635 49.9768 50.2677 50.6638 51.7557 52.2964 52.3938 52.7425 52.8107 52.9940 53.5321 53.7983 54.4308 54.9157 55.6908 56.1839 60.5165 66.1962 67.0176 67.3081 67.5778 67.8220 68.1391 68.3089 68.5907 69.0782 69.3914 69.6664 70.0631 72.7540 73.4201 73.7513 74.0679 74.6123 74.9056 75.2774 76.4585 76.8890 80.8068 83.1155 87.8028 89.0097 89.7907 270.3940 687.5637 688.6844 689.7090 691.5671 692.9588 693.7714 695.6625 695.8386 698.6249 890.0123 891.6785 899.3488 -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 0.739427 -0.420631 -0.389874 -0.347746 -0.800535 0.514865 0.518478 0.462018 0.474058 0.436657 -0.864654 0.468496 -0.897393 0.468252 0.438226 0.447312 -0.887168 0.436963 -0.889770 0.452784 -0.869671 0.464930 -0.858270 0.425840 0.459229 -0.884243 0.436005 0.447510 -0.881467 0.461842 0.438531 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 4.2606 9.4206 9.3899 9.3477 8.8005 0.4851 0.4815 0.5380 0.5259 0.5633 8.8647 0.5315 8.8974 0.5317 0.5618 0.5527 8.8872 0.5630 8.8898 0.5472 8.8697 0.5351 8.8583 0.5742 0.5408 8.8842 0.5640 0.5525 8.8815 0.5382 0.5615 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 0.7394 -0.4206 -0.3899 -0.3477 -0.8005 0.5149 0.5185 0.4620 0.4741 0.4367 -0.8647 0.4685 -0.8974 0.4683 0.4382 0.4473 -0.8872 0.4370 -0.8898 0.4528 -0.8697 0.4649 -0.8583 0.4258 0.4592 -0.8842 0.4360 0.4475 -0.8815 0.4618 0.4385 3.5967 0.9924 1.0249 1.0661 1.8322 0.7532 0.7529 0.8047 0.8007 0.7926 1.6933 0.8028 1.6764 0.8095 0.7904 0.8169 1.6842 0.7908 1.6777 0.7982 1.6721 0.7950 1.6755 0.7998 0.8036 1.6658 0.8229 0.8171 1.6701 0.8122 0.8023 3.5967 0.9924 1.0249 1.0661 1.8322 0.7532 0.7529 0.8047 0.8007 0.7926 1.6933 0.8028 1.6764 0.8095 0.7904 0.8169 1.6842 0.7908 1.6777 0.7982 1.6721 0.7950 1.6755 0.7998 0.8036 1.6658 0.8229 0.8171 1.6701 0.8122 0.8023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8141 0.8938 1.0329 0.7683 0.1041 0.4670 0.5386 0.2782 0.2075 0.6872 0.5977 0.1991 0.7912 0.6488 0.7872 0.1502 0.6238 0.7091 0.1835 0.1047 0.7881 0.1070 0.7478 0.1057 0.6988 0.7994 0.6963 0.1512 0.7286 0.7091 0.6608 0.7701 0 1 0 2 0 3 0 4 1 7 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 16 27 18 19 18 24 20 21 22 23 22 24 22 29 25 26 25 27 28 29 28 30 -0.013460175 -1010.459499889335 -12.73712 12.43886 -0.29825 13.40599 -12.26992 1.13607 7.72538 -8.36110 -0.63572 1.33557 3.39474 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:1.1254,-1.304,-.7119;.873,.1008,-.6694;.676,-1.7846,-1.9434;2.4528,-1.5283,-.4971;.3333,-1.9872,.3551;-.7263,-1.9165,.2843;.6338,-1.7621,1.3017;-.5427,1.062,-1.1766;.5611,1.7978,2.0811;-2.3697,-1.5782,-3.3037;1.0547,-1.2557,2.685;.7038,-.3407,2.7847;-2.1073,-1.7149,.1785;-2.3057,-.8476,.6259;2.0115,-1.1949,2.734;-2.3066,-1.5817,-.7629;.0143,1.2258,2.6956;-.0821,1.7129,3.5167;-1.3255,1.6038,-1.3626;-1.8092,1.1055,-2.0311;-1.9515,-1.0652,-2.6098;-1.0261,-1.3512,-2.5841;-.1141,3.9935,-.6708;.3216,4.4111,-1.4154;-.6855,3.301,-1.045;-2.3765,.71,1.2022;-2.1894,1.2253,.4043;-1.6312,.8901,1.7991;1.4713,2.5944,1.0347;.9358,3.1859,.4604;1.8259,1.9247,.4427; 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 1096.6776245468 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 1.827e-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 0.013 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;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:1.1254,-1.304,-.7119;.873,.1008,-.6694;.676,-1.7846,-1.9434;2.4528,-1.5283,-.4971;.3333,-1.9872,.3551;-.7263,-1.9165,.2843;.6338,-1.7621,1.3017;-.5427,1.062,-1.1766;.5611,1.7978,2.0811;-2.3697,-1.5782,-3.3037;1.0547,-1.2557,2.685;.7038,-.3407,2.7847;-2.1073,-1.7149,.1785;-2.3057,-.8476,.6259;2.0115,-1.1949,2.734;-2.3066,-1.5817,-.7629;.0143,1.2258,2.6956;-.0821,1.7129,3.5167;-1.3255,1.6038,-1.3626;-1.8092,1.1055,-2.0311;-1.9515,-1.0652,-2.6098;-1.0261,-1.3512,-2.5841;-.1141,3.9935,-.6708;.3216,4.4111,-1.4154;-.6855,3.301,-1.045;-2.3765,.71,1.2022;-2.1894,1.2253,.4043;-1.6312,.8901,1.7991;1.4713,2.5944,1.0347;.9358,3.1859,.4604;1.8259,1.9247,.4427; -1010.55685644 1096.67762455 -2107.23448099 -3585.87036524 1478.63588425 -2014.99474264 1004.43788620 2.00609193 61.000102748974 61.000102748974 122.000205497947 -64.262436959568 -5.530337910238 -69.792774869806 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 -682.0606 -681.8564 -681.3851 -531.1470 -531.1179 -530.9664 -530.9430 -530.8550 -530.6508 -530.4970 -530.4859 -530.1140 -192.3482 -35.7989 -34.5790 -34.3749 -31.5520 -31.1628 -31.0978 -30.9558 -30.7433 -30.6484 -30.3722 -30.2086 -29.9225 -17.8483 -17.4945 -17.1553 -17.0018 -16.9500 -16.8072 -16.6071 -16.3560 -16.3391 -16.0442 -15.9650 -15.3886 -15.0676 -13.7623 -13.6165 -13.5687 -13.3347 -13.0900 -12.8038 -12.6662 -12.5821 -12.4074 -12.2446 -12.1967 -11.9038 -11.6979 -11.5897 -11.4390 -10.9309 -10.7880 -10.7038 -10.5835 -10.4144 -10.3341 -10.3024 -9.8845 2.0608 2.7925 3.3261 3.9039 4.3423 4.4614 5.1581 5.6479 6.4054 6.7439 7.0261 7.2057 7.3498 7.9445 8.2228 8.4028 8.6365 9.1391 9.3106 9.7012 10.2076 10.7232 11.5574 12.5336 14.5329 15.0025 21.1817 21.9767 22.3821 22.8761 22.9156 23.2798 23.3314 23.7854 24.0188 24.2743 24.4960 24.7295 25.3091 25.4485 25.6393 25.9096 26.0637 26.2332 26.5836 26.8875 27.4040 27.7583 28.0308 28.3361 28.5874 28.8632 29.3734 29.7749 30.1442 30.2897 30.5574 30.7477 31.3909 31.5758 31.8426 31.9779 32.4313 32.4433 32.7359 32.8445 33.0621 33.1510 33.4369 33.6925 34.1215 34.6567 34.6875 35.1627 35.4885 35.8893 36.3531 36.4420 36.6444 36.7034 37.4960 37.7380 38.9771 39.5190 40.6751 40.8825 41.5391 42.1376 45.1499 46.0444 46.1101 46.8283 47.4025 47.4272 47.5930 47.6462 47.7133 47.8010 47.8446 47.8645 48.0234 48.0695 48.0987 48.1877 48.2219 48.3108 48.3767 48.4803 48.5764 48.6482 48.7273 48.8192 48.9837 49.1335 49.2680 49.9731 50.2682 50.6622 51.7536 52.2971 52.3863 52.7442 52.8035 52.9991 53.5314 53.7982 54.4228 54.9104 55.6919 56.1758 60.5159 66.1846 66.9924 67.3128 67.5711 67.8189 68.1287 68.2949 68.5837 69.0643 69.3855 69.6635 70.0436 72.7361 73.4225 73.7344 74.0543 74.6010 74.8999 75.2670 76.4451 76.8861 80.8137 83.1139 87.7888 89.0087 89.7846 270.3859 687.5586 688.6823 689.7108 691.5614 692.9612 693.7601 695.6594 695.8286 698.6227 889.9984 891.6745 899.3404 -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 0.739658 -0.420924 -0.390110 -0.347456 -0.800439 0.514851 0.518482 0.461983 0.473956 0.436593 -0.864537 0.468500 -0.897131 0.468322 0.438255 0.447021 -0.887202 0.436909 -0.890019 0.452951 -0.869696 0.464977 -0.858123 0.425742 0.459237 -0.884062 0.435917 0.447386 -0.881294 0.461719 0.438533 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 4.2603 9.4209 9.3901 9.3475 8.8004 0.4851 0.4815 0.5380 0.5260 0.5634 8.8645 0.5315 8.8971 0.5317 0.5617 0.5530 8.8872 0.5631 8.8900 0.5470 8.8697 0.5350 8.8581 0.5743 0.5408 8.8841 0.5641 0.5526 8.8813 0.5383 0.5615 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 0.7397 -0.4209 -0.3901 -0.3475 -0.8004 0.5149 0.5185 0.4620 0.4740 0.4366 -0.8645 0.4685 -0.8971 0.4683 0.4383 0.4470 -0.8872 0.4369 -0.8900 0.4530 -0.8697 0.4650 -0.8581 0.4257 0.4592 -0.8841 0.4359 0.4474 -0.8813 0.4617 0.4385 3.5964 0.9921 1.0246 1.0666 1.8323 0.7533 0.7529 0.8048 0.8008 0.7926 1.6935 0.8028 1.6766 0.8094 0.7904 0.8172 1.6840 0.7908 1.6775 0.7982 1.6721 0.7951 1.6757 0.7999 0.8036 1.6660 0.8230 0.8172 1.6704 0.8123 0.8023 3.5964 0.9921 1.0246 1.0666 1.8323 0.7533 0.7529 0.8048 0.8008 0.7926 1.6935 0.8028 1.6766 0.8094 0.7904 0.8172 1.6840 0.7908 1.6775 0.7982 1.6721 0.7951 1.6757 0.7999 0.8036 1.6660 0.8230 0.8172 1.6704 0.8123 0.8023 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8138 0.8933 1.0332 0.7684 0.1040 0.4669 0.5388 0.2783 0.2074 0.6873 0.5976 0.1993 0.7913 0.6491 0.7872 0.1499 0.6237 0.7094 0.1835 0.1047 0.7882 0.1072 0.7475 0.1057 0.6985 0.7995 0.6963 0.1513 0.7287 0.7091 0.6609 0.7701 0 1 0 2 0 3 0 4 1 7 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 16 27 18 19 18 24 20 21 22 23 22 24 22 29 25 26 25 27 28 29 28 30 -0.013459260 -1010.459491117042 -12.74322 12.43936 -0.30386 13.40532 -12.27571 1.12960 7.71473 -8.35095 -0.63622 1.33158 3.38462 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:1.1251,-1.3051,-.7103;.8744,.1006,-.667;.6748,-1.7846,-1.9426;2.4518,-1.5316,-.4957;.3314,-1.988,.3553;-.7281,-1.9172,.2851;.6329,-1.7636,1.3014;-.5415,1.0634,-1.1751;.5649,1.7983,2.0836;-2.3687,-1.5739,-3.3056;1.0585,-1.2556,2.6838;.7069,-.3412,2.7836;-2.1088,-1.7166,.1796;-2.3072,-.8492,.6271;2.0156,-1.1923,2.7277;-2.3083,-1.5831,-.7617;.0131,1.2264,2.6938;-.0853,1.7117,3.5158;-1.3251,1.6038,-1.3617;-1.8068,1.1052,-2.0317;-1.9512,-1.0638,-2.6089;-1.0255,-1.3489,-2.5837;-.1144,3.9949,-.6728;.3264,4.4051,-1.419;-.6865,3.3013,-1.0447;-2.3783,.7083,1.2019;-2.1919,1.224,.4041;-1.6322,.8883,1.7981;1.47,2.5975,1.036;.9337,3.1883,.4616;1.8256,1.9285,.4439; 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 1096.5834265012 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 1.827e-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 0.040 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:1.1251,-1.3051,-.7103;.8744,.1006,-.667;.6748,-1.7846,-1.9426;2.4518,-1.5316,-.4957;.3314,-1.988,.3553;-.7281,-1.9172,.2851;.6329,-1.7636,1.3014;-.5415,1.0634,-1.1751;.5649,1.7983,2.0836;-2.3687,-1.5739,-3.3056;1.0585,-1.2556,2.6838;.7069,-.3412,2.7836;-2.1088,-1.7166,.1796;-2.3072,-.8492,.6271;2.0156,-1.1923,2.7277;-2.3083,-1.5831,-.7617;.0131,1.2264,2.6938;-.0853,1.7117,3.5158;-1.3251,1.6038,-1.3617;-1.8068,1.1052,-2.0317;-1.9512,-1.0638,-2.6089;-1.0255,-1.3489,-2.5837;-.1144,3.9949,-.6728;.3264,4.4051,-1.419;-.6865,3.3013,-1.0447;-2.3783,.7083,1.2019;-2.1919,1.224,.4041;-1.6322,.8883,1.7981;1.47,2.5975,1.036;.9337,3.1883,.4616;1.8256,1.9285,.4439; -1010.55684727 1096.58342650 -2107.14027377 -3585.68135116 1478.54107740 -2014.99277300 1004.43592574 2.00609389 61.000099147167 61.000099147167 122.000198294334 -64.262050066500 -5.530267195979 -69.792317262479 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 -682.0606 -681.8561 -681.3908 -531.1470 -531.1195 -530.9662 -530.9413 -530.8585 -530.6562 -530.5003 -530.4883 -530.1147 -192.3518 -35.7967 -34.5757 -34.3801 -31.5555 -31.1609 -31.0966 -30.9547 -30.7454 -30.6472 -30.3741 -30.2096 -29.9226 -17.8489 -17.4993 -17.1545 -17.0002 -16.9473 -16.8038 -16.6033 -16.3552 -16.3396 -16.0432 -15.9646 -15.3879 -15.0690 -13.7606 -13.6170 -13.5688 -13.3349 -13.0891 -12.8042 -12.6697 -12.5820 -12.4087 -12.2476 -12.1986 -11.9073 -11.6995 -11.5923 -11.4417 -10.9307 -10.7883 -10.7031 -10.5855 -10.4155 -10.3346 -10.3041 -9.8845 2.0595 2.7912 3.3229 3.9008 4.3413 4.4592 5.1572 5.6482 6.4056 6.7409 7.0218 7.2031 7.3470 7.9400 8.2164 8.3994 8.6338 9.1367 9.3043 9.7012 10.2077 10.7111 11.5593 12.5240 14.5234 15.0023 21.1780 21.9804 22.3843 22.8715 22.9123 23.2758 23.3252 23.7877 24.0132 24.2757 24.4969 24.7278 25.3065 25.4456 25.6362 25.9100 26.0573 26.2326 26.5877 26.8911 27.4036 27.7611 28.0283 28.3401 28.5825 28.8663 29.3744 29.7743 30.1397 30.2874 30.5538 30.7401 31.3835 31.5708 31.8490 31.9783 32.4282 32.4464 32.7371 32.8458 33.0560 33.1457 33.4333 33.6913 34.1221 34.6522 34.6865 35.1588 35.4810 35.8878 36.3435 36.4386 36.6438 36.6982 37.4904 37.7351 38.9759 39.5141 40.6686 40.8813 41.5421 42.1370 45.1453 46.0310 46.1065 46.8219 47.3993 47.4241 47.5941 47.6431 47.7118 47.7987 47.8458 47.8666 48.0220 48.0665 48.0986 48.1874 48.2189 48.3089 48.3785 48.4793 48.5738 48.6433 48.7260 48.8142 48.9748 49.1286 49.2614 49.9719 50.2745 50.6582 51.7571 52.2967 52.3816 52.7459 52.8038 53.0014 53.5326 53.7989 54.4251 54.9047 55.6845 56.1711 60.5169 66.1674 66.9699 67.3103 67.5675 67.8189 68.1157 68.2808 68.5716 69.0558 69.3879 69.6601 70.0335 72.7253 73.4235 73.7283 74.0334 74.5886 74.8843 75.2633 76.4631 76.8765 80.8213 83.1124 87.7693 89.0025 89.7786 270.3757 687.5510 688.6825 689.7095 691.5522 692.9547 693.7495 695.6570 695.8210 698.6212 889.9825 891.6698 899.3306 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 0.739803 -0.421310 -0.390487 -0.347117 -0.800205 0.514912 0.518439 0.461870 0.474044 0.436569 -0.864227 0.468210 -0.897055 0.468375 0.438240 0.447119 -0.887255 0.436775 -0.889986 0.452925 -0.869813 0.465012 -0.857944 0.425623 0.459222 -0.884046 0.436005 0.447452 -0.881245 0.461697 0.438398 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 4.2602 9.4213 9.3905 9.3471 8.8002 0.4851 0.4816 0.5381 0.5260 0.5634 8.8642 0.5318 8.8971 0.5316 0.5618 0.5529 8.8873 0.5632 8.8900 0.5471 8.8698 0.5350 8.8579 0.5744 0.5408 8.8840 0.5640 0.5525 8.8812 0.5383 0.5616 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 0.7398 -0.4213 -0.3905 -0.3471 -0.8002 0.5149 0.5184 0.4619 0.4740 0.4366 -0.8642 0.4682 -0.8971 0.4684 0.4382 0.4471 -0.8873 0.4368 -0.8900 0.4529 -0.8698 0.4650 -0.8579 0.4256 0.4592 -0.8840 0.4360 0.4475 -0.8812 0.4617 0.4384 3.5961 0.9916 1.0241 1.0671 1.8326 0.7532 0.7529 0.8049 0.8006 0.7927 1.6938 0.8031 1.6768 0.8093 0.7904 0.8170 1.6839 0.7909 1.6775 0.7983 1.6719 0.7950 1.6760 0.8000 0.8037 1.6661 0.8229 0.8172 1.6703 0.8124 0.8024 3.5961 0.9916 1.0241 1.0671 1.8326 0.7532 0.7529 0.8049 0.8006 0.7927 1.6938 0.8031 1.6768 0.8093 0.7904 0.8170 1.6839 0.7909 1.6775 0.7983 1.6719 0.7950 1.6760 0.8000 0.8037 1.6661 0.8229 0.8172 1.6703 0.8124 0.8024 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8136 0.8926 1.0337 0.7687 0.1039 0.4665 0.5392 0.2787 0.2070 0.6876 0.5977 0.1991 0.7913 0.6497 0.7872 0.1496 0.6235 0.7096 0.1837 0.1044 0.7883 0.1072 0.7473 0.1058 0.6984 0.7996 0.6963 0.1514 0.7287 0.7091 0.6608 0.7703 0 1 0 2 0 3 0 4 1 7 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 16 27 18 19 18 24 20 21 22 23 22 24 22 29 25 26 25 27 28 29 28 30 -0.013456727 -1010.459497365219 -12.73361 12.43657 -0.29704 13.41343 -12.28732 1.12611 7.69892 -8.33900 -0.64008 1.32893 3.37787 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:1.1245,-1.3063,-.7101;.8747,.0993,-.6659;.6742,-1.7846,-1.9428;2.4511,-1.5332,-.4953;.3305,-1.9887,.3556;-.7293,-1.9179,.2849;.6326,-1.7643,1.3014;-.5411,1.0639,-1.1735;.561,1.7993,2.0819;-2.3669,-1.5716,-3.3072;1.0612,-1.2552,2.6831;.7088,-.3413,2.7834;-2.1099,-1.7173,.1807;-2.3081,-.8499,.6284;2.0183,-1.1906,2.7238;-2.31,-1.5835,-.7603;.0124,1.2259,2.6936;-.0863,1.7113,3.5154;-1.3247,1.604,-1.3606;-1.8057,1.105,-2.0307;-1.9516,-1.0641,-2.6076;-1.0246,-1.3451,-2.5843;-.1132,3.9946,-.6746;.3283,4.403,-1.4207;-.6847,3.3008,-1.0463;-2.379,.7073,1.2021;-2.1927,1.2228,.4043;-1.6327,.8873,1.798;1.4691,2.5995,1.0373;.9332,3.1897,.4621;1.8257,1.9305,.4457; 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 1096.5580206771 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 1.827e-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 0.012 sec Total time needed 0.029 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:1.1245,-1.3063,-.7101;.8747,.0993,-.6659;.6742,-1.7846,-1.9428;2.4511,-1.5332,-.4953;.3305,-1.9887,.3556;-.7293,-1.9179,.2849;.6326,-1.7643,1.3014;-.5411,1.0639,-1.1735;.561,1.7993,2.0819;-2.3669,-1.5716,-3.3072;1.0612,-1.2552,2.6831;.7088,-.3413,2.7834;-2.1099,-1.7173,.1807;-2.3081,-.8499,.6284;2.0183,-1.1906,2.7238;-2.31,-1.5835,-.7603;.0124,1.2259,2.6936;-.0863,1.7113,3.5154;-1.3247,1.604,-1.3606;-1.8057,1.105,-2.0307;-1.9516,-1.0641,-2.6076;-1.0246,-1.3451,-2.5843;-.1132,3.9946,-.6746;.3283,4.403,-1.4207;-.6847,3.3008,-1.0463;-2.379,.7073,1.2021;-2.1927,1.2228,.4043;-1.6327,.8873,1.798;1.4691,2.5995,1.0373;.9332,3.1897,.4621;1.8257,1.9305,.4457; -1010.55684231 1096.55802068 -2107.11486299 -3585.62489174 1478.51002875 -2014.99472304 1004.43788073 2.00609193 61.000098361378 61.000098361378 122.000196722755 -64.262335777294 -5.530286368026 -69.792622145320 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 -682.0588 -681.8573 -681.3912 -531.1454 -531.1200 -530.9708 -530.9396 -530.8564 -530.6544 -530.5031 -530.4882 -530.1165 -192.3511 -35.7972 -34.5759 -34.3802 -31.5545 -31.1626 -31.0975 -30.9579 -30.7469 -30.6510 -30.3762 -30.2119 -29.9245 -17.8483 -17.5001 -17.1570 -17.0018 -16.9463 -16.8036 -16.6052 -16.3557 -16.3418 -16.0449 -15.9653 -15.3887 -15.0696 -13.7602 -13.6179 -13.5695 -13.3375 -13.0899 -12.8039 -12.6707 -12.5840 -12.4098 -12.2490 -12.2009 -11.9083 -11.7010 -11.5924 -11.4403 -10.9314 -10.7906 -10.7035 -10.5844 -10.4171 -10.3373 -10.3049 -9.8860 2.0585 2.7922 3.3249 3.9022 4.3421 4.4576 5.1577 5.6470 6.4037 6.7409 7.0211 7.2045 7.3478 7.9386 8.2165 8.3980 8.6358 9.1360 9.3017 9.6998 10.2086 10.7102 11.5601 12.5206 14.5239 15.0023 21.1742 21.9792 22.3870 22.8700 22.9105 23.2742 23.3237 23.7924 24.0124 24.2751 24.4969 24.7267 25.3093 25.4449 25.6349 25.9108 26.0570 26.2337 26.5883 26.8917 27.4049 27.7610 28.0313 28.3402 28.5809 28.8679 29.3729 29.7719 30.1411 30.2893 30.5522 30.7403 31.3808 31.5657 31.8494 31.9783 32.4313 32.4480 32.7361 32.8489 33.0552 33.1479 33.4329 33.6893 34.1157 34.6524 34.6865 35.1554 35.4738 35.8888 36.3460 36.4398 36.6461 36.6945 37.4906 37.7329 38.9766 39.5042 40.6631 40.8813 41.5437 42.1340 45.1495 46.0347 46.1030 46.8192 47.3988 47.4222 47.5938 47.6380 47.7110 47.7970 47.8466 47.8647 48.0219 48.0626 48.0952 48.1832 48.2182 48.3063 48.3745 48.4774 48.5737 48.6429 48.7226 48.8136 48.9745 49.1260 49.2622 49.9711 50.2798 50.6572 51.7597 52.2968 52.3777 52.7507 52.7998 52.9987 53.5287 53.7982 54.4211 54.9055 55.6829 56.1779 60.5197 66.1674 66.9807 67.3090 67.5685 67.8251 68.1125 68.2810 68.5685 69.0599 69.3848 69.6604 70.0359 72.7396 73.4264 73.7300 74.0315 74.5882 74.8856 75.2650 76.4512 76.8691 80.8146 83.1140 87.7721 88.9963 89.7821 270.3774 687.5510 688.6830 689.7096 691.5477 692.9574 693.7479 695.6567 695.8184 698.6171 889.9864 891.6700 899.3321 -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 0.739709 -0.421273 -0.390535 -0.347152 -0.800224 0.514976 0.518437 0.461783 0.473922 0.436604 -0.864173 0.468186 -0.897024 0.468395 0.438264 0.447292 -0.887208 0.436791 -0.889906 0.452866 -0.869900 0.465000 -0.857914 0.425600 0.459191 -0.884047 0.436010 0.447434 -0.881092 0.461709 0.438279 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 4.2603 9.4213 9.3905 9.3472 8.8002 0.4850 0.4816 0.5382 0.5261 0.5634 8.8642 0.5318 8.8970 0.5316 0.5617 0.5527 8.8872 0.5632 8.8899 0.5471 8.8699 0.5350 8.8579 0.5744 0.5408 8.8840 0.5640 0.5526 8.8811 0.5383 0.5617 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 0.7397 -0.4213 -0.3905 -0.3472 -0.8002 0.5150 0.5184 0.4618 0.4739 0.4366 -0.8642 0.4682 -0.8970 0.4684 0.4383 0.4473 -0.8872 0.4368 -0.8899 0.4529 -0.8699 0.4650 -0.8579 0.4256 0.4592 -0.8840 0.4360 0.4474 -0.8811 0.4617 0.4383 3.5963 0.9915 1.0241 1.0670 1.8326 0.7531 0.7529 0.8050 0.8008 0.7926 1.6939 0.8031 1.6769 0.8093 0.7904 0.8168 1.6839 0.7909 1.6776 0.7984 1.6718 0.7951 1.6761 0.8000 0.8037 1.6661 0.8229 0.8172 1.6704 0.8124 0.8024 3.5963 0.9915 1.0241 1.0670 1.8326 0.7531 0.7529 0.8050 0.8008 0.7926 1.6939 0.8031 1.6769 0.8093 0.7904 0.8168 1.6839 0.7909 1.6776 0.7984 1.6718 0.7951 1.6761 0.8000 0.8037 1.6661 0.8229 0.8172 1.6704 0.8124 0.8024 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8137 0.8925 1.0336 0.7687 0.1039 0.4662 0.5394 0.2789 0.2069 0.6876 0.5978 0.1991 0.7913 0.6499 0.7872 0.1494 0.6234 0.7097 0.1837 0.1041 0.7883 0.1073 0.7473 0.1059 0.6984 0.7996 0.6962 0.1514 0.7287 0.7090 0.6608 0.7705 0 1 0 2 0 3 0 4 1 7 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 16 27 18 19 18 24 20 21 22 23 22 24 22 29 25 26 25 27 28 29 28 30 -0.013456292 -1010.459502144428 -12.72900 12.43259 -0.29641 13.42601 -12.29544 1.13057 7.68955 -8.33714 -0.64759 1.33619 3.39634 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:1.1245,-1.3063,-.7101;.8747,.0993,-.6659;.6742,-1.7846,-1.9428;2.4511,-1.5332,-.4953;.3305,-1.9887,.3556;-.7293,-1.9179,.2849;.6326,-1.7643,1.3014;-.5411,1.0639,-1.1735;.561,1.7993,2.0819;-2.3669,-1.5716,-3.3072;1.0612,-1.2552,2.6831;.7088,-.3413,2.7834;-2.1099,-1.7173,.1807;-2.3081,-.8499,.6284;2.0183,-1.1906,2.7238;-2.31,-1.5835,-.7603;.0124,1.2259,2.6936;-.0863,1.7113,3.5154;-1.3247,1.604,-1.3606;-1.8057,1.105,-2.0307;-1.9516,-1.0641,-2.6076;-1.0246,-1.3451,-2.5843;-.1132,3.9946,-.6746;.3283,4.403,-1.4207;-.6847,3.3008,-1.0463;-2.379,.7073,1.2021;-2.1927,1.2228,.4043;-1.6327,.8873,1.798;1.4691,2.5995,1.0373;.9332,3.1897,.4621;1.8257,1.9305,.4457; 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 1096.5580206771 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 1.827e-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 0.016 sec Total time needed 0.033 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:1.1245,-1.3063,-.7101;.8747,.0993,-.6659;.6742,-1.7846,-1.9428;2.4511,-1.5332,-.4953;.3305,-1.9887,.3556;-.7293,-1.9179,.2849;.6326,-1.7643,1.3014;-.5411,1.0639,-1.1735;.561,1.7993,2.0819;-2.3669,-1.5716,-3.3072;1.0612,-1.2552,2.6831;.7088,-.3413,2.7834;-2.1099,-1.7173,.1807;-2.3081,-.8499,.6284;2.0183,-1.1906,2.7238;-2.31,-1.5835,-.7603;.0124,1.2259,2.6936;-.0863,1.7113,3.5154;-1.3247,1.604,-1.3606;-1.8057,1.105,-2.0307;-1.9516,-1.0641,-2.6076;-1.0246,-1.3451,-2.5843;-.1132,3.9946,-.6746;.3283,4.403,-1.4207;-.6847,3.3008,-1.0463;-2.379,.7073,1.2021;-2.1927,1.2228,.4043;-1.6327,.8873,1.798;1.4691,2.5995,1.0373;.9332,3.1897,.4621;1.8257,1.9305,.4457; -1010.55684831 1096.55802068 -2107.11486898 -3585.62531833 1478.51044934 -2014.99511246 1004.43826415 2.00609155 61.000098361427 61.000098361427 122.000196722854 -64.262347014783 -5.530286861315 -69.792633876099 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 -682.0579 -681.8574 -681.3916 -531.1470 -531.1202 -530.9710 -530.9393 -530.8573 -530.6566 -530.5024 -530.4879 -530.1171 -192.3513 -35.7971 -34.5758 -34.3803 -31.5546 -31.1630 -31.0976 -30.9582 -30.7471 -30.6514 -30.3763 -30.2119 -29.9247 -17.8483 -17.5002 -17.1573 -17.0020 -16.9463 -16.8038 -16.6055 -16.3557 -16.3418 -16.0451 -15.9654 -15.3887 -15.0696 -13.7602 -13.6181 -13.5696 -13.3376 -13.0900 -12.8041 -12.6708 -12.5842 -12.4099 -12.2491 -12.2010 -11.9084 -11.7011 -11.5924 -11.4403 -10.9318 -10.7907 -10.7036 -10.5847 -10.4176 -10.3373 -10.3048 -9.8862 2.0584 2.7921 3.3247 3.9021 4.3419 4.4575 5.1576 5.6469 6.4036 6.7408 7.0211 7.2043 7.3476 7.9385 8.2164 8.3979 8.6357 9.1359 9.3016 9.6997 10.2086 10.7102 11.5600 12.5205 14.5238 15.0022 21.1741 21.9791 22.3870 22.8699 22.9105 23.2741 23.3236 23.7922 24.0123 24.2750 24.4969 24.7266 25.3091 25.4446 25.6348 25.9107 26.0568 26.2336 26.5882 26.8916 27.4049 27.7608 28.0312 28.3400 28.5808 28.8679 29.3728 29.7718 30.1410 30.2892 30.5521 30.7403 31.3806 31.5655 31.8493 31.9782 32.4311 32.4479 32.7360 32.8488 33.0552 33.1478 33.4328 33.6892 34.1155 34.6523 34.6865 35.1553 35.4737 35.8887 36.3459 36.4397 36.6460 36.6944 37.4905 37.7328 38.9766 39.5043 40.6630 40.8813 41.5437 42.1340 45.1495 46.0346 46.1029 46.8190 47.3987 47.4221 47.5938 47.6378 47.7109 47.7970 47.8466 47.8645 48.0217 48.0622 48.0951 48.1830 48.2180 48.3062 48.3744 48.4771 48.5736 48.6427 48.7225 48.8135 48.9743 49.1258 49.2622 49.9711 50.2796 50.6571 51.7596 52.2967 52.3775 52.7507 52.7997 52.9985 53.5284 53.7982 54.4209 54.9054 55.6829 56.1779 60.5196 66.1673 66.9803 67.3088 67.5684 67.8249 68.1124 68.2808 68.5684 69.0598 69.3848 69.6603 70.0359 72.7391 73.4261 73.7298 74.0314 74.5882 74.8855 75.2650 76.4512 76.8691 80.8146 83.1139 87.7721 88.9962 89.7820 270.3772 687.5506 688.6822 689.7088 691.5471 692.9569 693.7475 695.6568 695.8182 698.6170 889.9867 891.6698 899.3322 -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 0.739704 -0.421264 -0.390534 -0.347154 -0.800224 0.514976 0.518439 0.461781 0.473919 0.436613 -0.864188 0.468190 -0.897020 0.468395 0.438270 0.447293 -0.887203 0.436790 -0.889906 0.452868 -0.869921 0.465008 -0.857944 0.425613 0.459202 -0.884054 0.436013 0.447436 -0.881080 0.461709 0.438274 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 4.2603 9.4213 9.3905 9.3472 8.8002 0.4850 0.4816 0.5382 0.5261 0.5634 8.8642 0.5318 8.8970 0.5316 0.5617 0.5527 8.8872 0.5632 8.8899 0.5471 8.8699 0.5350 8.8579 0.5744 0.5408 8.8841 0.5640 0.5526 8.8811 0.5383 0.5617 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 0.7397 -0.4213 -0.3905 -0.3472 -0.8002 0.5150 0.5184 0.4618 0.4739 0.4366 -0.8642 0.4682 -0.8970 0.4684 0.4383 0.4473 -0.8872 0.4368 -0.8899 0.4529 -0.8699 0.4650 -0.8579 0.4256 0.4592 -0.8841 0.4360 0.4474 -0.8811 0.4617 0.4383 3.5963 0.9915 1.0241 1.0670 1.8326 0.7531 0.7529 0.8050 0.8008 0.7926 1.6939 0.8031 1.6769 0.8093 0.7904 0.8168 1.6839 0.7909 1.6776 0.7984 1.6718 0.7951 1.6760 0.8000 0.8037 1.6661 0.8229 0.8172 1.6705 0.8124 0.8024 3.5963 0.9915 1.0241 1.0670 1.8326 0.7531 0.7529 0.8050 0.8008 0.7926 1.6939 0.8031 1.6769 0.8093 0.7904 0.8168 1.6839 0.7909 1.6776 0.7984 1.6718 0.7951 1.6760 0.8000 0.8037 1.6661 0.8229 0.8172 1.6705 0.8124 0.8024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8137 0.8925 1.0336 0.7687 0.1039 0.4662 0.5394 0.2789 0.2069 0.6876 0.5978 0.1991 0.7913 0.6499 0.7872 0.1494 0.6234 0.7097 0.1837 0.1041 0.7883 0.1073 0.7473 0.1059 0.6984 0.7996 0.6962 0.1514 0.7287 0.7090 0.6608 0.7705 0 1 0 2 0 3 0 4 1 7 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 16 27 18 19 18 24 20 21 22 23 22 24 22 29 25 26 25 27 28 29 28 30 -0.013456292 -1010.459508142596 -12.72900 12.43258 -0.29642 13.42601 -12.29548 1.13053 7.68955 -8.33710 -0.64755 1.33615 3.39621