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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3999,.3531,.0835;2.3238,-.6667,-.109;.6317,.0824,1.2168;1.9578,1.5961,.1324;.4782,.3373,-1.1524;-.0635,-.4917,-1.2232;-.1392,1.1776,-1.2131;-.3149,-2.4129,-.3932;-1.2718,1.4475,1.6809;-3.8383,-.6547,-.1972;-1.0158,2.3215,-1.1427;-1.4708,2.2022,-.2583;.8343,-2.967,.6559;1.6028,-2.4374,.3945;-.4969,3.1282,-1.0844;.5986,-2.6109,1.519;-2.0446,1.6938,1.163;-2.4936,.8443,.9655;-.9082,-1.9307,-1.0319;-.9839,-2.4882,-1.81;-3.084,-.7224,.3909;-2.4011,-1.2013,-.1046; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 687.8456328854 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 2.070e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3999,.3531,.0835;2.3238,-.6667,-.109;.6317,.0824,1.2168;1.9578,1.5961,.1324;.4782,.3373,-1.1524;-.0635,-.4917,-1.2232;-.1392,1.1776,-1.2131;-.3149,-2.4129,-.3932;-1.2718,1.4475,1.6809;-3.8383,-.6547,-.1972;-1.0158,2.3215,-1.1427;-1.4708,2.2022,-.2583;.8343,-2.967,.6559;1.6028,-2.4374,.3945;-.4969,3.1282,-1.0844;.5986,-2.6109,1.519;-2.0446,1.6938,1.163;-2.4936,.8443,.9655;-.9082,-1.9307,-1.0319;-.9839,-2.4882,-1.81;-3.084,-.7224,.3909;-2.4011,-1.2013,-.1046; -781.69166006 687.84563289 -1469.53729295 -2454.29525589 984.75796294 -1558.68743859 776.99577853 2.00604364 46.000013891074 46.000013891074 92.000027782149 -49.228318080109 -4.186533443617 -53.414851523726 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6703 -681.6386 -681.3623 -531.5770 -531.5636 -531.1899 -530.9018 -530.7311 -530.3934 -192.2546 -35.6401 -34.3715 -34.2861 -31.9261 -31.5260 -31.0127 -30.9210 -30.6916 -30.1770 -17.9325 -17.6570 -17.3844 -16.8589 -16.8343 -16.7027 -16.2666 -15.9257 -15.2559 -15.0020 -14.1556 -13.6853 -13.3088 -12.8911 -12.7774 -12.5436 -12.5287 -12.2030 -11.8957 -11.8264 -11.4929 -11.4276 -11.2822 -10.8975 -10.6970 -10.5588 -10.1408 2.1834 3.2615 3.5901 3.8158 4.6791 5.5503 6.1808 6.9008 7.3713 7.7244 8.1839 8.4931 8.6713 8.8350 9.4748 10.2923 10.7827 13.1070 14.2564 15.1225 21.4600 22.0843 22.3278 22.5260 23.3254 23.7716 24.2306 24.4369 25.0042 25.3296 25.3605 26.3250 26.5459 27.0261 27.2915 27.7425 28.3534 28.9848 29.6319 30.0968 30.2582 30.4940 30.9386 31.3024 31.4311 31.9252 32.0368 32.4994 32.8458 32.9389 33.3020 33.8741 33.9989 34.3807 34.8307 35.0293 35.4537 35.8578 36.4852 37.0194 37.1447 37.5762 37.8092 39.3635 40.5707 40.7988 41.6682 45.2421 45.6300 45.8598 46.5487 46.8091 47.0813 47.2414 47.7157 47.7667 47.8409 47.9593 48.0041 48.1415 48.2122 48.3494 48.5232 48.5524 48.8718 48.9711 49.1319 49.3385 51.0708 51.3011 52.3829 52.6068 53.1064 53.8100 53.9558 55.6378 57.4235 58.8967 65.4128 66.8814 67.0968 67.7890 67.9242 68.6784 68.8853 69.3615 69.8368 72.3667 72.9498 73.6203 74.2422 74.5804 75.4827 79.0385 81.9085 88.4687 89.1142 89.7980 270.0887 687.0930 688.7135 691.5428 694.0097 694.9384 697.6878 890.7256 891.9736 900.2370 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.726983 -0.384795 -0.402774 -0.352122 -0.805056 0.496934 0.515084 0.476421 0.442831 0.425400 -0.872187 0.471624 -0.840038 0.468611 0.443662 0.445743 -0.873383 0.460549 -0.882425 0.443524 -0.856290 0.451703 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2730 9.3848 9.4028 9.3521 8.8051 0.5031 0.4849 0.5236 0.5572 0.5746 8.8722 0.5284 8.8400 0.5314 0.5563 0.5543 8.8734 0.5395 8.8824 0.5565 8.8563 0.5483 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 0.7270 -0.3848 -0.4028 -0.3521 -0.8051 0.4969 0.5151 0.4764 0.4428 0.4254 -0.8722 0.4716 -0.8400 0.4686 0.4437 0.4457 -0.8734 0.4605 -0.8824 0.4435 -0.8563 0.4517 3.6273 1.0300 1.0019 1.0633 1.8322 0.7753 0.7551 0.7974 0.7974 0.7996 1.6935 0.8033 1.7270 0.7889 0.7870 0.7872 1.6832 0.8094 1.6980 0.7861 1.6703 0.8103 3.6273 1.0300 1.0019 1.0633 1.8322 0.7753 0.7551 0.7974 0.7974 0.7996 1.6935 0.8033 1.7270 0.7889 0.7870 0.7872 1.6832 0.8094 1.6980 0.7861 1.6703 0.8103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9197 0.9240 1.0243 0.6750 0.6054 0.4978 0.1635 0.2526 0.1856 0.6095 0.7693 0.8000 0.6053 0.7824 0.1956 0.7154 0.7794 0.6726 0.1371 0.7830 0.7081 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.008640048 -781.621648401789 -16.50565 15.09220 -1.41345 -4.47033 3.50943 -0.96091 -3.06162 2.19457 -0.86705 1.91649 4.87134 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.4002,.3543,.0829;2.3287,-.6622,-.1082;.6306,.0795,1.2153;1.9541,1.5997,.1341;.4784,.3368,-1.1521;-.0622,-.4928,-1.2236;-.1402,1.1767,-1.2133;-.3149,-2.412,-.3932;-1.2731,1.4503,1.6813;-3.8376,-.6544,-.1932;-1.0158,2.3224,-1.1451;-1.4722,2.2013,-.2615;.8341,-2.9673,.6517;1.5993,-2.431,.3987;-.4938,3.1267,-1.0822;.5989,-2.625,1.5196;-2.0444,1.6954,1.1613;-2.4911,.8451,.9643;-.909,-1.9302,-1.032;-.9869,-2.4886,-1.8093;-3.0818,-.7224,.3921;-2.4007,-1.202,-.1051; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 687.8039620020 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 2.078e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.4002,.3543,.0829;2.3287,-.6622,-.1082;.6306,.0795,1.2153;1.9541,1.5997,.1341;.4784,.3368,-1.1521;-.0622,-.4928,-1.2236;-.1402,1.1767,-1.2133;-.3149,-2.412,-.3932;-1.2731,1.4503,1.6813;-3.8376,-.6544,-.1932;-1.0158,2.3224,-1.1451;-1.4722,2.2013,-.2615;.8341,-2.9673,.6517;1.5993,-2.431,.3987;-.4938,3.1267,-1.0822;.5989,-2.625,1.5196;-2.0444,1.6954,1.1613;-2.4911,.8451,.9643;-.909,-1.9302,-1.032;-.9869,-2.4886,-1.8093;-3.0818,-.7224,.3921;-2.4007,-1.202,-.1051; -781.69163921 687.80396200 -1469.49560122 -2454.21325937 984.71765815 -1558.68849576 776.99685655 2.00604222 46.000014131486 46.000014131486 92.000028262972 -49.228595030921 -4.186534097150 -53.415129128071 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6709 -681.6300 -681.3626 -531.5775 -531.5648 -531.1909 -530.9017 -530.7254 -530.3909 -192.2570 -35.6302 -34.3645 -34.2776 -31.9270 -31.5308 -31.0266 -30.9224 -30.6918 -30.1803 -17.9334 -17.6567 -17.3854 -16.8678 -16.8332 -16.7058 -16.2636 -15.9192 -15.2501 -14.9945 -14.1599 -13.6833 -13.3093 -12.8888 -12.7743 -12.5453 -12.5304 -12.2003 -11.8944 -11.8261 -11.4890 -11.4249 -11.2798 -10.9063 -10.6978 -10.5568 -10.1403 2.1867 3.2628 3.5913 3.8181 4.6828 5.5491 6.1881 6.9087 7.3712 7.7290 8.1772 8.5020 8.6805 8.8330 9.4759 10.2936 10.7890 13.0919 14.2545 15.1106 21.4580 22.0921 22.3204 22.5310 23.3258 23.7729 24.2321 24.4386 25.0104 25.3293 25.3671 26.3329 26.5480 27.0228 27.2959 27.7463 28.3633 28.9895 29.6342 30.0996 30.2636 30.4952 30.9504 31.3184 31.4378 31.9221 32.0393 32.5078 32.8522 32.9391 33.3036 33.8788 34.0026 34.3827 34.8248 35.0191 35.4529 35.8424 36.4830 37.0245 37.1430 37.5730 37.8036 39.3584 40.5482 40.7942 41.6622 45.2509 45.6155 45.8489 46.5570 46.8043 47.0781 47.2419 47.7063 47.7606 47.8320 47.9564 48.0048 48.1392 48.2105 48.3512 48.5265 48.5406 48.8682 48.9532 49.1279 49.3266 51.0719 51.2995 52.3760 52.6076 53.1077 53.8072 53.9512 55.6430 57.4273 58.9083 65.4671 66.9046 67.0931 67.7743 67.9326 68.6620 68.8957 69.3500 69.8279 72.3938 72.9692 73.6371 74.2637 74.6136 75.4925 79.0096 81.9159 88.4470 89.0979 89.7720 270.0687 687.1067 688.7229 691.5618 694.0343 694.9443 697.6885 890.7105 891.9643 900.2209 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.728059 -0.385092 -0.403602 -0.352691 -0.804801 0.497036 0.514983 0.476734 0.442833 0.425366 -0.871979 0.471576 -0.840086 0.468865 0.443703 0.445622 -0.873278 0.460510 -0.882598 0.443509 -0.856443 0.451774 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2719 9.3851 9.4036 9.3527 8.8048 0.5030 0.4850 0.5233 0.5572 0.5746 8.8720 0.5284 8.8401 0.5311 0.5563 0.5544 8.8733 0.5395 8.8826 0.5565 8.8564 0.5482 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 0.7281 -0.3851 -0.4036 -0.3527 -0.8048 0.4970 0.5150 0.4767 0.4428 0.4254 -0.8720 0.4716 -0.8401 0.4689 0.4437 0.4456 -0.8733 0.4605 -0.8826 0.4435 -0.8564 0.4518 3.6261 1.0299 1.0007 1.0627 1.8326 0.7753 0.7552 0.7970 0.7973 0.7996 1.6940 0.8034 1.7269 0.7888 0.7869 0.7871 1.6833 0.8095 1.6980 0.7861 1.6701 0.8103 3.6261 1.0299 1.0007 1.0627 1.8326 0.7753 0.7552 0.7970 0.7973 0.7996 1.6940 0.8034 1.7269 0.7888 0.7869 0.7871 1.6833 0.8095 1.6980 0.7861 1.6701 0.8103 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9193 0.9232 1.0236 0.6758 0.6051 0.4975 0.1637 0.2529 0.1856 0.6091 0.7695 0.8000 0.6054 0.7823 0.1955 0.7150 0.7798 0.6727 0.1372 0.7830 0.7078 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.008639784 -781.621678358966 -16.50878 15.09211 -1.41667 -4.49011 3.51596 -0.97415 -3.05193 2.19747 -0.85446 1.91990 4.88000 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3986,.3568,.0841;2.335,-.6541,-.1044;.6273,.0755,1.2157;1.9466,1.6056,.1388;.4793,.3361,-1.1506;-.0625,-.4929,-1.2225;-.1382,1.1771,-1.2147;-.3141,-2.4118,-.3941;-1.2766,1.4577,1.6808;-3.8358,-.6556,-.1846;-1.0166,2.3217,-1.1501;-1.4693,2.2026,-.2642;.8349,-2.9698,.6418;1.5944,-2.4203,.4014;-.4888,3.1223,-1.0853;.5987,-2.6521,1.5184;-2.0461,1.6994,1.1569;-2.4884,.8465,.9619;-.9102,-1.9296,-1.032;-.9928,-2.4886,-1.8083;-3.0769,-.7233,.3962;-2.3975,-1.202,-.1041; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 687.7477460694 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 2.089e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3986,.3568,.0841;2.335,-.6541,-.1044;.6273,.0755,1.2157;1.9466,1.6056,.1388;.4793,.3361,-1.1506;-.0625,-.4929,-1.2225;-.1382,1.1771,-1.2147;-.3141,-2.4118,-.3941;-1.2766,1.4577,1.6808;-3.8358,-.6556,-.1846;-1.0166,2.3217,-1.1501;-1.4693,2.2026,-.2642;.8349,-2.9698,.6418;1.5944,-2.4203,.4014;-.4888,3.1223,-1.0853;.5987,-2.6521,1.5184;-2.0461,1.6994,1.1569;-2.4884,.8465,.9619;-.9102,-1.9296,-1.032;-.9928,-2.4886,-1.8083;-3.0769,-.7233,.3962;-2.3975,-1.202,-.1041; -781.69160790 687.74774607 -1469.43935397 -2454.10479769 984.66544372 -1558.68571791 776.99411001 2.00604573 46.000014842950 46.000014842950 92.000029685900 -49.228327099700 -4.186521519982 -53.414848619682 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6655 -681.6125 -681.3633 -531.5747 -531.5716 -531.2085 -530.9059 -530.7192 -530.3919 -192.2592 -35.6145 -34.3516 -34.2639 -31.9324 -31.5361 -31.0373 -30.9254 -30.6908 -30.1842 -17.9389 -17.6589 -17.3845 -16.8815 -16.8269 -16.7082 -16.2585 -15.9108 -15.2403 -14.9821 -14.1647 -13.6805 -13.3059 -12.8864 -12.7698 -12.5447 -12.5314 -12.1953 -11.8926 -11.8261 -11.4846 -11.4192 -11.2783 -10.9199 -10.6994 -10.5532 -10.1421 2.1896 3.2604 3.5862 3.8172 4.6822 5.5417 6.1948 6.9212 7.3758 7.7385 8.1651 8.5151 8.6893 8.8295 9.4810 10.2927 10.8054 13.0710 14.2495 15.0954 21.4381 22.0976 22.3125 22.5375 23.3321 23.7701 24.2392 24.4363 25.0173 25.3268 25.3729 26.3281 26.5483 27.0168 27.3033 27.7512 28.3756 28.9916 29.6300 30.0989 30.2739 30.4989 30.9664 31.3356 31.4417 31.9187 32.0488 32.5122 32.8579 32.9343 33.3183 33.8836 34.0029 34.3830 34.8122 34.9983 35.4534 35.8097 36.4795 37.0296 37.1450 37.5709 37.7964 39.3335 40.5216 40.7848 41.6521 45.2489 45.6042 45.8348 46.5744 46.8028 47.0738 47.2463 47.6989 47.7500 47.8167 47.9566 48.0046 48.1333 48.2095 48.3598 48.5132 48.5447 48.8627 48.9348 49.1208 49.3092 51.0660 51.2931 52.3625 52.6134 53.1103 53.7997 53.9571 55.6532 57.4202 58.9463 65.5137 66.9325 67.0917 67.7469 67.9540 68.6384 68.9163 69.3385 69.8154 72.3921 72.9920 73.6355 74.2704 74.6775 75.5338 78.9814 81.9296 88.4096 89.0837 89.7279 270.0447 687.1183 688.7360 691.5945 694.0794 694.9692 697.6879 890.6924 891.9494 900.1899 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729195 -0.385428 -0.404771 -0.353651 -0.804220 0.497312 0.514799 0.477172 0.442780 0.425342 -0.871383 0.471469 -0.840465 0.469499 0.443535 0.445566 -0.873107 0.460533 -0.882888 0.443485 -0.856719 0.451945 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2708 9.3854 9.4048 9.3537 8.8042 0.5027 0.4852 0.5228 0.5572 0.5747 8.8714 0.5285 8.8405 0.5305 0.5565 0.5544 8.8731 0.5395 8.8829 0.5565 8.8567 0.5481 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 0.7292 -0.3854 -0.4048 -0.3537 -0.8042 0.4973 0.5148 0.4772 0.4428 0.4253 -0.8714 0.4715 -0.8405 0.4695 0.4435 0.4456 -0.8731 0.4605 -0.8829 0.4435 -0.8567 0.4519 3.6249 1.0297 0.9990 1.0615 1.8334 0.7751 0.7555 0.7963 0.7972 0.7996 1.6951 0.8034 1.7264 0.7884 0.7870 0.7868 1.6835 0.8095 1.6979 0.7861 1.6699 0.8103 3.6249 1.0297 0.9990 1.0615 1.8334 0.7751 0.7555 0.7963 0.7972 0.7996 1.6951 0.8034 1.7264 0.7884 0.7870 0.7868 1.6835 0.8095 1.6979 0.7861 1.6699 0.8103 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9185 0.9224 1.0222 0.6776 0.6045 0.4969 0.1641 0.2539 0.1859 0.6080 0.7698 0.8000 0.6054 0.7825 0.1957 0.7138 0.7803 0.6724 0.1375 0.7830 0.1004 0.7072 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 18 21 20 21 -0.008639928 -781.621698764621 -16.49761 15.07966 -1.41794 -4.52078 3.53083 -0.98994 -3.05792 2.21793 -0.84000 1.92254 4.88670 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3948,.3585,.088;2.3378,-.6473,-.097;.621,.0727,1.2173;1.937,1.6102,.1453;.4806,.334,-1.1489;-.0614,-.4949,-1.2215;-.1375,1.1745,-1.2174;-.3135,-2.4123,-.396;-1.2777,1.4664,1.6791;-3.8344,-.6583,-.174;-1.0122,2.3221,-1.1564;-1.4752,2.2011,-.2757;.8391,-2.9722,.6294;1.5937,-2.4098,.401;-.4816,3.1203,-1.0819;.5996,-2.6795,1.5145;-2.0453,1.7051,1.1508;-2.4864,.8505,.9592;-.912,-1.9284,-1.031;-.9994,-2.4865,-1.8075;-3.0717,-.7228,.4023;-2.3935,-1.2013,-.1002; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 687.8944659033 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 2.093e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3948,.3585,.088;2.3378,-.6473,-.097;.621,.0727,1.2173;1.937,1.6102,.1453;.4806,.334,-1.1489;-.0614,-.4949,-1.2215;-.1375,1.1745,-1.2174;-.3135,-2.4123,-.396;-1.2777,1.4664,1.6791;-3.8344,-.6583,-.174;-1.0122,2.3221,-1.1564;-1.4752,2.2011,-.2757;.8391,-2.9722,.6294;1.5937,-2.4098,.401;-.4816,3.1203,-1.0819;.5996,-2.6795,1.5145;-2.0453,1.7051,1.1508;-2.4864,.8505,.9592;-.912,-1.9284,-1.031;-.9994,-2.4865,-1.8075;-3.0717,-.7228,.4023;-2.3935,-1.2013,-.1002; -781.69165019 687.89446590 -1469.58611610 -2454.41360118 984.82748508 -1558.68032746 776.98867726 2.00605282 46.000016142682 46.000016142682 92.000032285364 -49.227752809543 -4.186562793444 -53.414315602988 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-11.8204 -11.4785 -11.4123 -11.2744 -10.9244 -10.6963 -10.5488 -10.1343 2.1914 3.2597 3.5790 3.8154 4.6879 5.5400 6.2038 6.9343 7.3782 7.7426 8.1567 8.5288 8.7101 8.8359 9.4747 10.3004 10.8226 13.0701 14.2546 15.0970 21.4363 22.1069 22.3152 22.5463 23.3420 23.7681 24.2371 24.4355 25.0231 25.3201 25.3705 26.3084 26.5396 27.0074 27.2984 27.7583 28.3817 28.9914 29.6340 30.1099 30.2895 30.4989 30.9807 31.3672 31.4510 31.9241 32.0479 32.5201 32.8660 32.9340 33.3277 33.8881 34.0111 34.3806 34.8024 34.9867 35.4583 35.7816 36.4840 37.0434 37.1469 37.5617 37.7905 39.3409 40.5085 40.7847 41.6480 45.2542 45.6065 45.8345 46.5828 46.8102 47.0719 47.2486 47.7043 47.7541 47.8158 47.9594 48.0100 48.1345 48.2090 48.3714 48.5137 48.5583 48.8635 48.9383 49.1355 49.3101 51.0745 51.3001 52.3574 52.6220 53.1210 53.8122 53.9558 55.6633 57.4172 58.9829 65.5438 66.9520 67.1022 67.7414 67.9364 68.6202 68.9271 69.3201 69.8146 72.3784 73.0052 73.6695 74.3064 74.7248 75.5046 78.9736 81.9653 88.4049 89.0848 89.7179 270.0496 687.1281 688.7481 691.6131 694.1127 694.9529 697.6893 890.6943 891.9523 900.1839 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729441 -0.385515 -0.405116 -0.354107 -0.803775 0.497314 0.514844 0.477515 0.443005 0.425199 -0.871361 0.471488 -0.841029 0.470218 0.443707 0.445419 -0.873353 0.460484 -0.883049 0.443450 -0.856929 0.452149 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2706 9.3855 9.4051 9.3541 8.8038 0.5027 0.4852 0.5225 0.5570 0.5748 8.8714 0.5285 8.8410 0.5298 0.5563 0.5546 8.8734 0.5395 8.8830 0.5566 8.8569 0.5479 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 0.7294 -0.3855 -0.4051 -0.3541 -0.8038 0.4973 0.5148 0.4775 0.4430 0.4252 -0.8714 0.4715 -0.8410 0.4702 0.4437 0.4454 -0.8734 0.4605 -0.8830 0.4434 -0.8569 0.4521 3.6246 1.0297 0.9985 1.0610 1.8340 0.7751 0.7553 0.7959 0.7970 0.7997 1.6954 0.8035 1.7256 0.7881 0.7870 0.7867 1.6834 0.8095 1.6979 0.7862 1.6696 0.8102 3.6246 1.0297 0.9985 1.0610 1.8340 0.7751 0.7553 0.7959 0.7970 0.7997 1.6954 0.8035 1.7256 0.7881 0.7870 0.7867 1.6834 0.8095 1.6979 0.7862 1.6696 0.8102 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9176 0.9226 1.0215 0.6787 0.6041 0.4968 0.1645 0.2540 0.1862 0.6072 0.7698 0.8001 0.6056 0.7823 0.1955 0.7121 0.7808 0.6722 0.1377 0.7830 0.1009 0.7066 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 18 21 20 21 -0.008643424 -781.621699874056 -16.47679 15.04750 -1.42929 -4.55201 3.54186 -1.01014 -3.08343 2.25719 -0.82624 1.93544 4.91950 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3929,.3583,.0908;2.336,-.6474,-.093;.618,.073,1.2187;1.9349,1.6098,.1484;.4809,.3335,-1.1479;-.0617,-.4951,-1.2205;-.1368,1.1741,-1.2177;-.3125,-2.4129,-.3977;-1.279,1.4705,1.6775;-3.8346,-.6613,-.1706;-1.0108,2.3216,-1.1581;-1.472,2.2022,-.2763;.8419,-2.973,.6255;1.5951,-2.4082,.3982;-.4802,3.1197,-1.0855;.6014,-2.6845,1.5112;-2.0469,1.7069,1.1484;-2.4869,.8512,.9584;-.9127,-1.9279,-1.0303;-1.0015,-2.4845,-1.8077;-3.0708,-.7226,.4048;-2.3924,-1.2009,-.0976; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 688.0048848196 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 2.089e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3929,.3583,.0908;2.336,-.6474,-.093;.618,.073,1.2187;1.9349,1.6098,.1484;.4809,.3335,-1.1479;-.0617,-.4951,-1.2205;-.1368,1.1741,-1.2177;-.3125,-2.4129,-.3977;-1.279,1.4705,1.6775;-3.8346,-.6613,-.1706;-1.0108,2.3216,-1.1581;-1.472,2.2022,-.2763;.8419,-2.973,.6255;1.5951,-2.4082,.3982;-.4802,3.1197,-1.0855;.6014,-2.6845,1.5112;-2.0469,1.7069,1.1484;-2.4869,.8512,.9584;-.9127,-1.9279,-1.0303;-1.0015,-2.4845,-1.8077;-3.0708,-.7226,.4048;-2.3924,-1.2009,-.0976; -781.69170096 688.00488482 -1469.69658578 -2454.63328882 984.93670304 -1558.68338881 776.99168785 2.00604899 46.000016477761 46.000016477761 92.000032955522 -49.228139752812 -4.186650988787 -53.414790741599 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6641 -681.5985 -681.3583 -531.5719 -531.5699 -531.2126 -530.9001 -530.7165 -530.3870 -192.2510 -35.6095 -34.3478 -34.2550 -31.9321 -31.5344 -31.0322 -30.9186 -30.6841 -30.1744 -17.9361 -17.6602 -17.3833 -16.8924 -16.8174 -16.7084 -16.2477 -15.9067 -15.2360 -14.9759 -14.1674 -13.6775 -13.2976 -12.8823 -12.7631 -12.5377 -12.5307 -12.1900 -11.8873 -11.8201 -11.4787 -11.4132 -11.2742 -10.9225 -10.6947 -10.5479 -10.1336 2.1929 3.2613 3.5814 3.8166 4.6879 5.5472 6.2088 6.9382 7.3815 7.7456 8.1560 8.5299 8.7154 8.8402 9.4832 10.3027 10.8221 13.0775 14.2568 15.1044 21.4343 22.1028 22.3224 22.5466 23.3465 23.7674 24.2420 24.4345 25.0244 25.3198 25.3685 26.3050 26.5426 27.0087 27.2975 27.7584 28.3813 28.9936 29.6341 30.1107 30.2939 30.5048 30.9843 31.3708 31.4570 31.9298 32.0490 32.5205 32.8662 32.9349 33.3345 33.8851 34.0112 34.3794 34.7987 34.9911 35.4609 35.7744 36.4855 37.0444 37.1483 37.5586 37.7941 39.3349 40.5158 40.7854 41.6537 45.2555 45.6133 45.8416 46.5824 46.8143 47.0726 47.2487 47.7091 47.7555 47.8168 47.9614 48.0119 48.1365 48.2112 48.3758 48.5188 48.5651 48.8671 48.9480 49.1403 49.3146 51.0786 51.2989 52.3589 52.6282 53.1251 53.8157 53.9554 55.6726 57.4179 58.9843 65.5709 66.9566 67.1128 67.7506 67.9487 68.6318 68.9332 69.3328 69.8214 72.4092 73.0083 73.6700 74.3036 74.7261 75.5264 78.9867 81.9694 88.4188 89.0927 89.7300 270.0631 687.1383 688.7534 691.6213 694.1190 694.9686 697.6970 890.7055 891.9572 900.1932 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.728876 -0.385386 -0.404607 -0.353937 -0.803912 0.497244 0.514808 0.477497 0.442964 0.425198 -0.871302 0.471484 -0.841258 0.470350 0.443654 0.445392 -0.873383 0.460603 -0.883007 0.443432 -0.856930 0.452221 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2711 9.3854 9.4046 9.3539 8.8039 0.5028 0.4852 0.5225 0.5570 0.5748 8.8713 0.5285 8.8413 0.5297 0.5563 0.5546 8.8734 0.5394 8.8830 0.5566 8.8569 0.5478 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 0.7289 -0.3854 -0.4046 -0.3539 -0.8039 0.4972 0.5148 0.4775 0.4430 0.4252 -0.8713 0.4715 -0.8413 0.4703 0.4437 0.4454 -0.8734 0.4606 -0.8830 0.4434 -0.8569 0.4522 3.6253 1.0299 0.9991 1.0611 1.8338 0.7752 0.7553 0.7959 0.7970 0.7997 1.6954 0.8035 1.7253 0.7881 0.7870 0.7867 1.6834 0.8095 1.6980 0.7862 1.6697 0.8101 3.6253 1.0299 0.9991 1.0611 1.8338 0.7752 0.7553 0.7959 0.7970 0.7997 1.6954 0.8035 1.7253 0.7881 0.7870 0.7867 1.6834 0.8095 1.6980 0.7862 1.6697 0.8101 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9173 0.9234 1.0217 0.6786 0.6041 0.4968 0.1646 0.2540 0.1864 0.6071 0.7698 0.8001 0.6055 0.7824 0.1956 0.7116 0.7808 0.6720 0.1379 0.7830 0.1009 0.7065 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 18 21 20 21 -0.008645187 -781.621705640841 -16.45860 15.03194 -1.42666 -4.55156 3.54073 -1.01083 -3.10649 2.27817 -0.82832 1.93475 4.91774 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3884,.3568,.1008;2.3308,-.65,-.0795;.6097,.0736,1.2242;1.9315,1.6069,.1601;.4828,.3323,-1.1439;-.0635,-.4943,-1.216;-.1316,1.1751,-1.2177;-.3116,-2.4138,-.402;-1.2843,1.4822,1.6713;-3.8353,-.6712,-.1578;-1.0068,2.32,-1.1647;-1.4682,2.2048,-.2826;.8508,-2.9765,.6117;1.5994,-2.4049,.3866;-.4772,3.1189,-1.0962;.6098,-2.6997,1.4998;-2.0519,1.7137,1.1397;-2.4906,.8564,.9532;-.915,-1.926,-1.0293;-1.0067,-2.479,-1.8089;-3.0686,-.7223,.4149;-2.3889,-1.1993,-.0872; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 688.1922783318 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 2.079e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3884,.3568,.1008;2.3308,-.65,-.0795;.6097,.0736,1.2242;1.9315,1.6069,.1601;.4828,.3323,-1.1439;-.0635,-.4943,-1.216;-.1316,1.1751,-1.2177;-.3116,-2.4138,-.402;-1.2843,1.4822,1.6713;-3.8353,-.6712,-.1578;-1.0068,2.32,-1.1647;-1.4682,2.2048,-.2826;.8508,-2.9765,.6117;1.5994,-2.4049,.3866;-.4772,3.1189,-1.0962;.6098,-2.6997,1.4998;-2.0519,1.7137,1.1397;-2.4906,.8564,.9532;-.915,-1.926,-1.0293;-1.0067,-2.479,-1.8089;-3.0686,-.7223,.4149;-2.3889,-1.1993,-.0872; -781.69179843 688.19227833 -1469.88407676 -2455.00427951 985.12020275 -1558.69294403 777.00114561 2.00603687 46.000017151524 46.000017151524 92.000034303048 -49.229257574165 -4.186863664958 -53.416121239123 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6754 -681.6059 -681.3609 -531.5701 -531.5584 -531.2001 -530.9036 -530.7160 -530.3809 -192.2473 -35.6239 -34.3601 -34.2656 -31.9265 -31.5322 -31.0304 -30.9179 -30.6844 -30.1703 -17.9302 -17.6574 -17.3801 -16.9038 -16.8217 -16.7065 -16.2498 -15.9128 -15.2454 -14.9865 -14.1660 -13.6801 -13.2972 -12.8855 -12.7664 -12.5365 -12.5333 -12.1924 -11.8907 -11.8199 -11.4792 -11.4168 -11.2738 -10.9165 -10.6926 -10.5469 -10.1327 2.1965 3.2631 3.5883 3.8194 4.6874 5.5716 6.2254 6.9450 7.3876 7.7489 8.1553 8.5303 8.7350 8.8508 9.4956 10.3140 10.8134 13.0984 14.2591 15.1236 21.4249 22.0940 22.3406 22.5454 23.3600 23.7641 24.2471 24.4326 25.0222 25.3158 25.3685 26.2988 26.5527 27.0191 27.2952 27.7621 28.3754 28.9852 29.6312 30.1149 30.3069 30.5142 30.9952 31.3775 31.4731 31.9461 32.0598 32.5165 32.8674 32.9346 33.3464 33.8720 34.0152 34.3686 34.7912 35.0050 35.4730 35.7527 36.4888 37.0452 37.1519 37.5454 37.8044 39.3195 40.5486 40.7887 41.6684 45.2528 45.6293 45.8571 46.5819 46.8267 47.0765 47.2497 47.7212 47.7591 47.8196 47.9641 48.0118 48.1408 48.2139 48.3854 48.5308 48.5808 48.8761 48.9763 49.1535 49.3306 51.0876 51.2992 52.3610 52.6404 53.1338 53.8229 53.9618 55.6792 57.4096 58.9694 65.6588 66.9587 67.1291 67.7681 67.9627 68.6660 68.9339 69.3564 69.8372 72.5137 73.0140 73.6746 74.3152 74.7181 75.5563 79.0301 81.9583 88.4581 89.1148 89.7568 270.0886 687.1671 688.7654 691.6394 694.1261 694.9944 697.7232 890.7305 891.9633 900.2116 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.727787 -0.385279 -0.402909 -0.353486 -0.804519 0.497033 0.514768 0.477373 0.442954 0.425163 -0.871292 0.471508 -0.842227 0.470816 0.443559 0.445299 -0.873437 0.460786 -0.882955 0.443462 -0.856719 0.452313 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2722 9.3853 9.4029 9.3535 8.8045 0.5030 0.4852 0.5226 0.5570 0.5748 8.8713 0.5285 8.8422 0.5292 0.5564 0.5547 8.8734 0.5392 8.8830 0.5565 8.8567 0.5477 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 0.7278 -0.3853 -0.4029 -0.3535 -0.8045 0.4970 0.5148 0.4774 0.4430 0.4252 -0.8713 0.4715 -0.8422 0.4708 0.4436 0.4453 -0.8734 0.4608 -0.8830 0.4435 -0.8567 0.4523 3.6265 1.0303 1.0013 1.0616 1.8328 0.7753 0.7553 0.7961 0.7968 0.7997 1.6953 0.8035 1.7243 0.7882 0.7870 0.7866 1.6834 0.8094 1.6980 0.7862 1.6702 0.8100 3.6265 1.0303 1.0013 1.0616 1.8328 0.7753 0.7553 0.7961 0.7968 0.7997 1.6953 0.8035 1.7243 0.7882 0.7870 0.7866 1.6834 0.8094 1.6980 0.7862 1.6702 0.8100 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9158 0.9263 1.0223 0.6776 0.6042 0.4966 0.1647 0.2542 0.1865 0.6071 0.7699 0.8001 0.6051 0.7824 0.1960 0.7099 0.7811 0.6714 0.1383 0.7830 0.1008 0.7065 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 18 21 20 21 -0.008647494 -781.621703328009 -16.41866 14.99314 -1.42553 -4.53840 3.53132 -1.00709 -3.18968 2.35472 -0.83495 1.93481 4.91790 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3877,.3567,.1048;2.3324,-.6488,-.0744;.6074,.0715,1.2266;1.9293,1.6077,.1658;.4841,.3315,-1.1416;-.0618,-.4952,-1.2145;-.1309,1.1739,-1.2177;-.3098,-2.4151,-.4057;-1.2884,1.4894,1.6699;-3.8369,-.6761,-.1501;-1.0045,2.3203,-1.1686;-1.4681,2.2064,-.2874;.8542,-2.9787,.6042;1.5997,-2.4006,.3838;-.475,3.1194,-1.1002;.6137,-2.7131,1.4967;-2.0542,1.7177,1.1342;-2.4914,.8589,.9512;-.9166,-1.9252,-1.0282;-1.0114,-2.4751,-1.8097;-3.0676,-.7219,.4196;-2.3885,-1.1989,-.0833; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 688.0902374591 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 2.082e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3877,.3567,.1048;2.3324,-.6488,-.0744;.6074,.0715,1.2266;1.9293,1.6077,.1658;.4841,.3315,-1.1416;-.0618,-.4952,-1.2145;-.1309,1.1739,-1.2177;-.3098,-2.4151,-.4057;-1.2884,1.4894,1.6699;-3.8369,-.6761,-.1501;-1.0045,2.3203,-1.1686;-1.4681,2.2064,-.2874;.8542,-2.9787,.6042;1.5997,-2.4006,.3838;-.475,3.1194,-1.1002;.6137,-2.7131,1.4967;-2.0542,1.7177,1.1342;-2.4914,.8589,.9512;-.9166,-1.9252,-1.0282;-1.0114,-2.4751,-1.8097;-3.0676,-.7219,.4196;-2.3885,-1.1989,-.0833; -781.69177233 688.09023746 -1469.78200979 -2454.80939353 985.02738375 -1558.68799122 776.99621889 2.00604321 46.000018810935 46.000018810935 92.000037621869 -49.228704254281 -4.186819741407 -53.415523995688 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6729 -681.5990 -681.3585 -531.5676 -531.5602 -531.1975 -530.9003 -530.7152 -530.3828 -192.2477 -35.6190 -34.3562 -34.2612 -31.9239 -31.5273 -31.0219 -30.9163 -30.6820 -30.1700 -17.9266 -17.6555 -17.3766 -16.8960 -16.8189 -16.7046 -16.2481 -15.9088 -15.2410 -14.9823 -14.1634 -13.6786 -13.2940 -12.8824 -12.7632 -12.5345 -12.5295 -12.1896 -11.8885 -11.8179 -11.4759 -11.4136 -11.2701 -10.9134 -10.6911 -10.5457 -10.1327 2.1982 3.2619 3.5851 3.8183 4.6838 5.5713 6.2316 6.9487 7.3894 7.7514 8.1494 8.5360 8.7422 8.8529 9.4973 10.3172 10.8119 13.0978 14.2569 15.1212 21.4297 22.0959 22.3429 22.5499 23.3655 23.7611 24.2453 24.4309 25.0190 25.3124 25.3682 26.2911 26.5581 27.0206 27.2925 27.7633 28.3778 28.9919 29.6331 30.1190 30.3166 30.5191 31.0042 31.3889 31.4827 31.9494 32.0584 32.5206 32.8707 32.9327 33.3484 33.8706 34.0163 34.3638 34.7874 35.0051 35.4737 35.7399 36.4884 37.0440 37.1469 37.5339 37.8011 39.2948 40.5418 40.7877 41.6701 45.2550 45.6259 45.8526 46.5801 46.8331 47.0790 47.2538 47.7246 47.7623 47.8221 47.9663 48.0153 48.1409 48.2155 48.3922 48.5277 48.5935 48.8751 48.9736 49.1515 49.3321 51.0957 51.2986 52.3593 52.6488 53.1399 53.8226 53.9590 55.6760 57.4044 58.9608 65.6769 66.9620 67.1247 67.7623 67.9681 68.6653 68.9491 69.3530 69.8331 72.5087 73.0165 73.6798 74.3176 74.7334 75.5674 79.0235 81.9501 88.4547 89.1119 89.7456 270.0779 687.1779 688.7658 691.6495 694.1408 694.9935 697.7234 890.7301 891.9605 900.2064 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.728398 -0.385557 -0.402689 -0.353642 -0.804777 0.496882 0.514755 0.477449 0.442942 0.425122 -0.871275 0.471650 -0.842455 0.471006 0.443532 0.445135 -0.873481 0.460936 -0.882901 0.443307 -0.856783 0.452446 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2716 9.3856 9.4027 9.3536 8.8048 0.5031 0.4852 0.5226 0.5571 0.5749 8.8713 0.5284 8.8425 0.5290 0.5565 0.5549 8.8735 0.5391 8.8829 0.5567 8.8568 0.5476 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 0.7284 -0.3856 -0.4027 -0.3536 -0.8048 0.4969 0.5148 0.4774 0.4429 0.4251 -0.8713 0.4716 -0.8425 0.4710 0.4435 0.4451 -0.8735 0.4609 -0.8829 0.4433 -0.8568 0.4524 3.6257 1.0301 1.0016 1.0614 1.8325 0.7755 0.7553 0.7960 0.7967 0.7998 1.6953 0.8033 1.7239 0.7882 0.7871 0.7866 1.6833 0.8093 1.6981 0.7863 1.6701 0.8099 3.6257 1.0301 1.0016 1.0614 1.8325 0.7755 0.7553 0.7960 0.7967 0.7998 1.6953 0.8033 1.7239 0.7882 0.7871 0.7866 1.6833 0.8093 1.6981 0.7863 1.6701 0.8099 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9147 0.9272 1.0221 0.6773 0.6041 0.4965 0.1650 0.2543 0.1866 0.6069 0.7702 0.8001 0.6051 0.7825 0.1958 0.7090 0.7814 0.6712 0.1384 0.7831 0.1008 0.7064 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 18 21 20 21 -0.008643977 -781.621703950920 -16.41583 14.98516 -1.43067 -4.54109 3.53054 -1.01056 -3.22004 2.38859 -0.83145 1.93891 4.92831 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3877,.3567,.1048;2.3324,-.6488,-.0744;.6074,.0715,1.2266;1.9293,1.6077,.1658;.4841,.3315,-1.1416;-.0618,-.4952,-1.2145;-.1309,1.1739,-1.2177;-.3098,-2.4151,-.4057;-1.2884,1.4894,1.6699;-3.8369,-.6761,-.1501;-1.0045,2.3203,-1.1686;-1.4681,2.2064,-.2874;.8542,-2.9787,.6042;1.5997,-2.4006,.3838;-.475,3.1194,-1.1002;.6137,-2.7131,1.4967;-2.0542,1.7177,1.1342;-2.4914,.8589,.9512;-.9166,-1.9252,-1.0282;-1.0114,-2.4751,-1.8097;-3.0676,-.7219,.4196;-2.3885,-1.1989,-.0833; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 688.0902374591 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 2.082e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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 4 163.80260959999998 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