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:.2518,.5993,.4112;1.0074,1.7451,.201;.6399,-.0764,1.5459;-1.1095,.9313,.4796;.4773,-.3097,-.7776;.0483,-1.2541,-.7309;.3295,.12,-1.6884;2.9839,2.3604,-2.4347;-2.4575,-.2061,3.2223;-.0361,-2.3713,2.3209;.2039,.8875,-3.0102;.9105,1.5716,-2.9273;-.5572,-2.5747,-.587;-1.4182,-2.6751,-.9963;-.624,1.371,-3.0685;-.6842,-2.7364,.3936;-2.5581,-.6349,2.3705;-2.1805,-.0161,1.7297;2.0803,2.6672,-2.3287;1.8885,2.5878,-1.3852;-.8618,-2.742,1.9958;-1.5311,-2.0527,2.1982; 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 670.1662346069 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 2.049e-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 0.023 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 4 163.80260959999998 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:.2518,.5993,.4112;1.0074,1.7451,.201;.6399,-.0764,1.5459;-1.1095,.9313,.4796;.4773,-.3097,-.7776;.0483,-1.2541,-.7309;.3295,.12,-1.6884;2.9839,2.3604,-2.4347;-2.4575,-.2061,3.2223;-.0361,-2.3713,2.3209;.2039,.8875,-3.0102;.9105,1.5716,-2.9273;-.5572,-2.5747,-.587;-1.4182,-2.6751,-.9963;-.624,1.371,-3.0685;-.6842,-2.7364,.3936;-2.5581,-.6349,2.3705;-2.1805,-.0161,1.7297;2.0803,2.6672,-2.3287;1.8885,2.5878,-1.3852;-.8618,-2.742,1.9958;-1.5311,-2.0527,2.1982; -781.68857513 670.16623461 -1451.85480973 -2419.15894069 967.30413096 -1558.70236915 777.01379402 2.00601634 45.999991142491 45.999991142491 91.999982284982 -49.231498324213 -4.185539130930 -53.417037455143 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 -681.7814 -681.7474 -681.5503 -531.3729 -531.0575 -531.0368 -530.7876 -530.6188 -530.3540 -192.3618 -35.7409 -34.4804 -34.3858 -31.7472 -31.2193 -30.8946 -30.7303 -30.5798 -30.1141 -17.8728 -17.8230 -17.0407 -16.8124 -16.7039 -16.5721 -16.1763 -15.9654 -15.3726 -15.1169 -13.7906 -13.2984 -13.1289 -13.0327 -12.7731 -12.6512 -12.4203 -12.2717 -12.0234 -11.7974 -11.5488 -11.4294 -10.8988 -10.7027 -10.5980 -10.3491 -10.0992 2.6533 2.9983 3.7277 3.8721 4.6689 5.5614 6.1706 6.6462 7.4998 7.8422 8.0034 8.3586 8.8079 9.0606 10.0969 10.4660 11.2170 12.7946 14.0540 15.0969 21.4536 22.0896 22.3725 22.8946 23.3803 23.7376 24.3383 24.6515 24.9314 25.4132 25.8538 26.0941 26.3807 26.8661 27.1897 27.7308 28.1701 28.2850 29.6795 29.8428 29.9390 30.7159 31.1497 31.4357 31.7120 31.9093 32.0941 32.3770 32.5695 32.8958 33.2443 33.5077 33.8774 34.1040 34.5673 34.8699 35.2321 36.0704 36.5889 36.9681 37.3857 37.5981 38.2725 39.7491 40.3788 41.1044 42.2111 45.1044 45.8904 46.2304 47.0989 47.3103 47.6042 47.6402 47.7070 47.8975 47.9567 48.0087 48.1578 48.1712 48.4656 48.5558 48.7113 48.7268 48.9557 49.0528 49.2059 49.5145 50.3877 51.5399 52.2067 52.5175 52.6933 53.4339 53.9032 55.3626 56.3763 59.7995 65.6844 66.6505 67.1113 67.3807 67.8560 68.4066 68.9173 69.2161 69.8759 72.5801 73.5155 73.6749 74.6082 75.4254 76.3649 79.9139 82.2573 88.4547 88.8695 89.2335 270.3711 687.6663 688.5422 691.7592 693.4984 695.4415 698.0576 890.2979 891.5274 899.4360 -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 0.730660 -0.380882 -0.374459 -0.397075 -0.809247 0.519639 0.508976 0.435122 0.428849 0.436070 -0.861396 0.467030 -0.874368 0.433079 0.437312 0.475696 -0.852114 0.464491 -0.842555 0.461422 -0.865434 0.459181 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 4.2693 9.3809 9.3745 9.3971 8.8092 0.4804 0.4910 0.5649 0.5712 0.5639 8.8614 0.5330 8.8744 0.5669 0.5627 0.5243 8.8521 0.5355 8.8426 0.5386 8.8654 0.5408 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 0.7307 -0.3809 -0.3745 -0.3971 -0.8092 0.5196 0.5090 0.4351 0.4288 0.4361 -0.8614 0.4670 -0.8744 0.4331 0.4373 0.4757 -0.8521 0.4645 -0.8426 0.4614 -0.8654 0.4592 3.6193 1.0310 1.0335 1.0167 1.8209 0.7512 0.7647 0.7921 0.7972 0.7984 1.6993 0.8051 1.6814 0.7943 0.7904 0.7999 1.6856 0.7959 1.7007 0.7939 1.6909 0.8126 3.6193 1.0310 1.0335 1.0167 1.8209 0.7512 0.7647 0.7921 0.7972 0.7984 1.6993 0.8051 1.6814 0.7943 0.7904 0.7999 1.6856 0.7959 1.7007 0.7939 1.6909 0.8126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9291 0.9772 0.8933 0.7275 0.5016 0.5388 0.2423 0.2174 0.7928 0.7982 0.7820 0.6467 0.7892 0.1580 0.7912 0.6018 0.1966 0.7071 0.1446 0.7239 0.6670 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.008049325 -781.620016452450 -2.89321 2.77135 -0.12186 -6.40967 6.79277 0.38310 -5.83141 5.24528 -0.58613 0.71075 1.80659 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:.2526,.6003,.4108;1.0096,1.7455,.2012;.6393,-.0746,1.5461;-1.1088,.9343,.4776;.4774,-.3099,-.7777;.0478,-1.2539,-.73;.3302,.1204,-1.6882;2.9827,2.3583,-2.432;-2.4478,-.2072,3.221;-.0373,-2.3739,2.3214;.2051,.8874,-3.0106;.9103,1.5728,-2.9276;-.5576,-2.575,-.5856;-1.4201,-2.6733,-.9943;-.6232,1.3696,-3.0715;-.6849,-2.7376,.3946;-2.5595,-.6352,2.3701;-2.1842,-.0186,1.7264;2.0809,2.6695,-2.3288;1.8859,2.5908,-1.386;-.8632,-2.7439,1.9975;-1.5322,-2.054,2.1995; 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 670.0020858849 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 2.050e-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 0.010 sec Total time needed 0.020 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:.2526,.6003,.4108;1.0096,1.7455,.2012;.6393,-.0746,1.5461;-1.1088,.9343,.4776;.4774,-.3099,-.7777;.0478,-1.2539,-.73;.3302,.1204,-1.6882;2.9827,2.3583,-2.432;-2.4478,-.2072,3.221;-.0373,-2.3739,2.3214;.2051,.8874,-3.0106;.9103,1.5728,-2.9276;-.5576,-2.575,-.5856;-1.4201,-2.6733,-.9943;-.6232,1.3696,-3.0715;-.6849,-2.7376,.3946;-2.5595,-.6352,2.3701;-2.1842,-.0186,1.7264;2.0809,2.6695,-2.3288;1.8859,2.5908,-1.386;-.8632,-2.7439,1.9975;-1.5322,-2.054,2.1995; -781.68851725 670.00208588 -1451.69060314 -2418.82070985 967.13010671 -1558.70159276 777.01307550 2.00601720 45.999990562503 45.999990562503 91.999981125005 -49.231340491806 -4.185448850692 -53.416789342498 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 -681.7798 -681.7484 -681.5553 -531.3789 -531.0537 -531.0396 -530.7976 -530.6250 -530.3575 -192.3655 -35.7404 -34.4778 -34.3887 -31.7508 -31.2218 -30.8986 -30.7362 -30.5855 -30.1202 -17.8762 -17.8245 -17.0414 -16.8139 -16.7034 -16.5726 -16.1819 -15.9693 -15.3730 -15.1184 -13.7919 -13.2986 -13.1298 -13.0347 -12.7751 -12.6553 -12.4250 -12.2747 -12.0279 -11.8030 -11.5502 -11.4317 -10.9007 -10.7048 -10.6033 -10.3552 -10.1036 2.6505 2.9921 3.7223 3.8715 4.6657 5.5626 6.1614 6.6400 7.4957 7.8347 7.9997 8.3512 8.8002 9.0501 10.0891 10.4646 11.2088 12.7911 14.0461 15.0940 21.4475 22.0895 22.3699 22.8966 23.3710 23.7350 24.3335 24.6515 24.9269 25.4066 25.8619 26.0996 26.3825 26.8686 27.1893 27.7320 28.1685 28.2877 29.6785 29.8424 29.9364 30.7112 31.1444 31.4335 31.7058 31.8942 32.0862 32.3686 32.5643 32.8924 33.2434 33.5063 33.8690 34.1004 34.5501 34.8638 35.2309 36.0654 36.5811 36.9673 37.3787 37.5940 38.2578 39.7560 40.3785 41.1088 42.2097 45.0942 45.8836 46.2365 47.0929 47.3072 47.6023 47.6364 47.7026 47.8892 47.9477 48.0063 48.1540 48.1636 48.4595 48.5496 48.7039 48.7235 48.9502 49.0487 49.1947 49.5083 50.3735 51.5378 52.2011 52.5142 52.6861 53.4263 53.8975 55.3595 56.3673 59.7875 65.6900 66.6287 67.0774 67.3713 67.8598 68.3946 68.8814 69.2102 69.8679 72.6004 73.4917 73.6564 74.5958 75.4050 76.3483 79.8979 82.2463 88.4384 88.8746 89.2211 270.3547 687.6634 688.5300 691.7467 693.4908 695.4288 698.0514 890.2861 891.5253 899.4298 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 0.730833 -0.381046 -0.374136 -0.397491 -0.809361 0.519612 0.509075 0.435104 0.428904 0.436021 -0.861385 0.466890 -0.874139 0.433019 0.437339 0.475581 -0.851608 0.464315 -0.842473 0.461333 -0.865325 0.458939 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 4.2692 9.3810 9.3741 9.3975 8.8094 0.4804 0.4909 0.5649 0.5711 0.5640 8.8614 0.5331 8.8741 0.5670 0.5627 0.5244 8.8516 0.5357 8.8425 0.5387 8.8653 0.5411 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 0.7308 -0.3810 -0.3741 -0.3975 -0.8094 0.5196 0.5091 0.4351 0.4289 0.4360 -0.8614 0.4669 -0.8741 0.4330 0.4373 0.4756 -0.8516 0.4643 -0.8425 0.4613 -0.8653 0.4589 3.6192 1.0309 1.0339 1.0161 1.8209 0.7512 0.7646 0.7920 0.7971 0.7984 1.6993 0.8053 1.6817 0.7943 0.7904 0.8001 1.6863 0.7961 1.7008 0.7940 1.6908 0.8128 3.6192 1.0309 1.0339 1.0161 1.8209 0.7512 0.7646 0.7920 0.7971 0.7984 1.6993 0.8053 1.6817 0.7943 0.7904 0.8001 1.6863 0.7961 1.7008 0.7940 1.6908 0.8128 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9288 0.9779 0.8931 0.7272 0.5017 0.5389 0.2423 0.2172 0.7928 0.7982 0.7821 0.6469 0.7892 0.1580 0.7913 0.6021 0.1965 0.7077 0.1447 0.7239 0.6671 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.008047289 -781.620031717914 -2.89894 2.77665 -0.12229 -6.42464 6.80030 0.37566 -5.82984 5.24218 -0.58765 0.70811 1.79986 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:.2541,.6032,.4096;1.0147,1.7469,.2009;.6365,-.0704,1.5463;-1.1073,.9413,.4707;.4785,-.3099,-.7778;.0492,-1.2536,-.7273;.3323,.1207,-1.688;2.9792,2.3544,-2.4248;-2.4222,-.2091,3.217;-.041,-2.3821,2.3267;.2084,.8865,-3.0122;.9116,1.5736,-2.9302;-.5612,-2.5742,-.5823;-1.4273,-2.666,-.9869;-.6205,1.3666,-3.0794;-.6869,-2.741,.397;-2.5588,-.6374,2.3692;-2.1935,-.0238,1.7176;2.0803,2.6752,-2.3284;1.8796,2.6007,-1.3866;-.8667,-2.7505,2.0022;-1.5359,-2.0596,2.2004; 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 669.6800140226 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.053e-02 Time for diagonalization 0.009 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:.2541,.6032,.4096;1.0147,1.7469,.2009;.6365,-.0704,1.5463;-1.1073,.9413,.4707;.4785,-.3099,-.7778;.0492,-1.2536,-.7273;.3323,.1207,-1.688;2.9792,2.3544,-2.4248;-2.4222,-.2091,3.217;-.041,-2.3821,2.3267;.2084,.8865,-3.0122;.9116,1.5736,-2.9302;-.5612,-2.5742,-.5823;-1.4273,-2.666,-.9869;-.6205,1.3666,-3.0794;-.6869,-2.741,.397;-2.5588,-.6374,2.3692;-2.1935,-.0238,1.7176;2.0803,2.6752,-2.3284;1.8796,2.6007,-1.3866;-.8667,-2.7505,2.0022;-1.5359,-2.0596,2.2004; -781.68838307 669.68001402 -1451.36839710 -2418.16506566 966.79666857 -1558.69734602 777.00896295 2.00602235 45.999990796998 45.999990796998 91.999981593997 -49.230754119389 -4.185235895935 -53.415990015325 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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-11.8123 -11.5518 -11.4311 -10.9034 -10.7046 -10.6092 -10.3684 -10.1094 2.6448 2.9785 3.7136 3.8716 4.6556 5.5642 6.1396 6.6260 7.4869 7.8176 7.9927 8.3346 8.7821 9.0312 10.0737 10.4622 11.1902 12.7894 14.0276 15.0876 21.4381 22.0889 22.3618 22.8954 23.3429 23.7278 24.3247 24.6494 24.9283 25.3908 25.8782 26.1083 26.3851 26.8766 27.1847 27.7379 28.1677 28.3065 29.6770 29.8450 29.9317 30.7019 31.1373 31.4321 31.6903 31.8772 32.0683 32.3470 32.5548 32.8890 33.2441 33.5090 33.8521 34.0960 34.5113 34.8459 35.2294 36.0598 36.5670 36.9630 37.3571 37.5821 38.2030 39.7738 40.3807 41.1116 42.2101 45.0924 45.8613 46.2365 47.0851 47.3014 47.5988 47.6310 47.6919 47.8705 47.9320 48.0012 48.1466 48.1514 48.4519 48.5407 48.6980 48.7202 48.9335 49.0438 49.1658 49.4890 50.3404 51.5419 52.1913 52.5041 52.6812 53.4187 53.8803 55.3507 56.3541 59.7529 65.6794 66.5765 66.9884 67.3593 67.8492 68.3561 68.8204 69.2015 69.8540 72.6215 73.4092 73.6210 74.5966 75.3667 76.3067 79.8702 82.2164 88.4148 88.8769 89.1991 270.3258 687.6511 688.4922 691.7053 693.4594 695.3948 698.0315 890.2723 891.5197 899.4278 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 0.730985 -0.381427 -0.373443 -0.398104 -0.809785 0.519725 0.509381 0.434959 0.429084 0.435798 -0.861456 0.466640 -0.873646 0.432824 0.437414 0.475271 -0.850485 0.463898 -0.842336 0.461228 -0.865171 0.458647 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 4.2690 9.3814 9.3734 9.3981 8.8098 0.4803 0.4906 0.5650 0.5709 0.5642 8.8615 0.5334 8.8736 0.5672 0.5626 0.5247 8.8505 0.5361 8.8423 0.5388 8.8652 0.5414 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 0.7310 -0.3814 -0.3734 -0.3981 -0.8098 0.5197 0.5094 0.4350 0.4291 0.4358 -0.8615 0.4666 -0.8736 0.4328 0.4374 0.4753 -0.8505 0.4639 -0.8423 0.4612 -0.8652 0.4586 3.6193 1.0305 1.0348 1.0151 1.8206 0.7513 0.7643 0.7921 0.7969 0.7984 1.6990 0.8056 1.6823 0.7945 0.7903 0.8004 1.6880 0.7963 1.7010 0.7942 1.6906 0.8131 3.6193 1.0305 1.0348 1.0151 1.8206 0.7513 0.7643 0.7921 0.7969 0.7984 1.6990 0.8056 1.6823 0.7945 0.7903 0.8004 1.6880 0.7963 1.7010 0.7942 1.6906 0.8131 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9282 0.9793 0.8934 0.7261 0.5023 0.5392 0.2417 0.2166 0.7930 0.7980 0.7826 0.6473 0.7891 0.1579 0.7915 0.6030 0.1960 0.7093 0.1448 0.7240 0.6673 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.008042932 -781.620054001708 -2.90813 2.78490 -0.12323 -6.45926 6.82319 0.36393 -5.81783 5.23028 -0.58755 0.70204 1.78443 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:.2536,.6046,.4091;1.0157,1.7474,.2009;.6335,-.0695,1.5462;-1.1072,.9438,.4676;.479,-.3094,-.7778;.0478,-1.2518,-.7267;.3335,.1205,-1.6883;2.9792,2.3532,-2.4202;-2.4104,-.2085,3.2145;-.0423,-2.389,2.3309;.2112,.8856,-3.0135;.9113,1.5755,-2.9292;-.5635,-2.5729,-.5816;-1.4309,-2.6617,-.9828;-.6194,1.3623,-3.0836;-.6862,-2.7416,.3976;-2.5579,-.6378,2.3692;-2.1953,-.0265,1.7138;2.0809,2.6778,-2.3289;1.8754,2.6048,-1.3878;-.8688,-2.754,2.0035;-1.5358,-2.0609,2.2008; 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 669.5956460482 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.053e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 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:.2536,.6046,.4091;1.0157,1.7474,.2009;.6335,-.0695,1.5462;-1.1072,.9438,.4676;.479,-.3094,-.7778;.0478,-1.2518,-.7267;.3335,.1205,-1.6883;2.9792,2.3532,-2.4202;-2.4104,-.2085,3.2145;-.0423,-2.389,2.3309;.2112,.8856,-3.0135;.9113,1.5755,-2.9292;-.5635,-2.5729,-.5816;-1.4309,-2.6617,-.9828;-.6194,1.3623,-3.0836;-.6862,-2.7416,.3976;-2.5579,-.6378,2.3692;-2.1953,-.0265,1.7138;2.0809,2.6778,-2.3289;1.8754,2.6048,-1.3878;-.8688,-2.754,2.0035;-1.5358,-2.0609,2.2008; -781.68834643 669.59564605 -1451.28399248 -2417.98583036 966.70183788 -1558.69899056 777.01064412 2.00602013 45.999991198809 45.999991198809 91.999982397618 -49.230799494180 -4.185187667607 -53.415987161787 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 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-12.0386 -11.8179 -11.5555 -11.4345 -10.9036 -10.7070 -10.6128 -10.3733 -10.1128 2.6407 2.9731 3.7143 3.8699 4.6476 5.5602 6.1312 6.6222 7.4833 7.8138 7.9880 8.3283 8.7783 9.0251 10.0673 10.4629 11.1821 12.7935 14.0237 15.0883 21.4408 22.0837 22.3568 22.8932 23.3320 23.7276 24.3222 24.6475 24.9305 25.3877 25.8842 26.1079 26.3847 26.8824 27.1827 27.7406 28.1706 28.3141 29.6758 29.8428 29.9312 30.7019 31.1361 31.4305 31.6872 31.8689 32.0610 32.3443 32.5479 32.8882 33.2396 33.5079 33.8477 34.0923 34.4949 34.8362 35.2275 36.0575 36.5601 36.9634 37.3489 37.5755 38.1644 39.7769 40.3860 41.1124 42.2111 45.0960 45.8598 46.2245 47.0841 47.2984 47.5980 47.6294 47.6913 47.8637 47.9246 48.0005 48.1434 48.1454 48.4518 48.5375 48.6936 48.7171 48.9304 49.0395 49.1563 49.4825 50.3280 51.5446 52.1856 52.4986 52.6842 53.4212 53.8825 55.3486 56.3534 59.7419 65.6660 66.5713 66.9663 67.3665 67.8606 68.3502 68.8153 69.2014 69.8539 72.6196 73.3860 73.6094 74.5842 75.3630 76.2954 79.8536 82.2090 88.4221 88.8730 89.2007 270.3245 687.6441 688.4793 691.7010 693.4669 695.3891 698.0296 890.2746 891.5176 899.4327 -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 0.730694 -0.381398 -0.373486 -0.397951 -0.809646 0.519651 0.509297 0.434998 0.429126 0.435606 -0.861408 0.466549 -0.873555 0.432810 0.437331 0.475221 -0.850004 0.463734 -0.842183 0.461129 -0.865021 0.458506 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 4.2693 9.3814 9.3735 9.3980 8.8096 0.4803 0.4907 0.5650 0.5709 0.5644 8.8614 0.5335 8.8736 0.5672 0.5627 0.5248 8.8500 0.5363 8.8422 0.5389 8.8650 0.5415 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 0.7307 -0.3814 -0.3735 -0.3980 -0.8096 0.5197 0.5093 0.4350 0.4291 0.4356 -0.8614 0.4665 -0.8736 0.4328 0.4373 0.4752 -0.8500 0.4637 -0.8422 0.4611 -0.8650 0.4585 3.6198 1.0306 1.0347 1.0152 1.8208 0.7514 0.7644 0.7921 0.7969 0.7984 1.6990 0.8057 1.6825 0.7944 0.7904 0.8005 1.6887 0.7963 1.7013 0.7943 1.6905 0.8133 3.6198 1.0306 1.0347 1.0152 1.8208 0.7514 0.7644 0.7921 0.7969 0.7984 1.6990 0.8057 1.6825 0.7944 0.7904 0.8005 1.6887 0.7963 1.7013 0.7943 1.6905 0.8133 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9283 0.9795 0.8939 0.7258 0.5027 0.5394 0.2414 0.2166 0.7930 0.7980 0.7830 0.6473 0.7892 0.1580 0.7915 0.6034 0.1957 0.7098 0.1450 0.7241 0.6673 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.008042610 -781.620059991290 -2.90244 2.78006 -0.12237 -6.47196 6.83232 0.36037 -5.80861 5.22535 -0.58326 0.69644 1.77022 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:.2521,.6052,.4087;1.0134,1.7484,.201;.6311,-.069,1.5463;-1.1084,.9431,.4659;.4802,-.309,-.7775;.0488,-1.2511,-.7266;.335,.1193,-1.6888;2.9781,2.3549,-2.419;-2.4066,-.2072,3.2133;-.042,-2.3934,2.3337;.2127,.8841,-3.0143;.9136,1.5734,-2.9305;-.5663,-2.5711,-.5814;-1.4335,-2.6585,-.9824;-.6177,1.3613,-3.0849;-.6888,-2.7404,.3976;-2.5551,-.6377,2.3694;-2.1936,-.0268,1.7129;2.0792,2.6784,-2.3282;1.8743,2.6064,-1.3869;-.8687,-2.7563,2.0039;-1.5345,-2.0622,2.2015; 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 669.6682075810 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.053e-02 Time for diagonalization 0.009 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:.2521,.6052,.4087;1.0134,1.7484,.201;.6311,-.069,1.5463;-1.1084,.9431,.4659;.4802,-.309,-.7775;.0488,-1.2511,-.7266;.335,.1193,-1.6888;2.9781,2.3549,-2.419;-2.4066,-.2072,3.2133;-.042,-2.3934,2.3337;.2127,.8841,-3.0143;.9136,1.5734,-2.9305;-.5663,-2.5711,-.5814;-1.4335,-2.6585,-.9824;-.6177,1.3613,-3.0849;-.6888,-2.7404,.3976;-2.5551,-.6377,2.3694;-2.1936,-.0268,1.7129;2.0792,2.6784,-2.3282;1.8743,2.6064,-1.3869;-.8687,-2.7563,2.0039;-1.5345,-2.0622,2.2015; -781.68835472 669.66820758 -1451.35656230 -2418.13174355 966.77518126 -1558.70150190 777.01314719 2.00601690 45.999991593244 45.999991593244 91.999983186488 -49.231146103576 -4.185226349118 -53.416372452694 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 -681.7762 -681.7522 -681.5639 -531.3908 -531.0524 -531.0441 -530.8024 -530.6460 -530.3671 -192.3708 -35.7437 -34.4788 -34.3957 -31.7579 -31.2223 -30.9067 -30.7495 -30.6015 -30.1322 -17.8818 -17.8276 -17.0311 -16.8156 -16.7011 -16.5663 -16.1950 -15.9807 -15.3766 -15.1246 -13.7943 -13.3003 -13.1343 -13.0483 -12.7802 -12.6646 -12.4355 -12.2838 -12.0362 -11.8170 -11.5554 -11.4359 -10.9037 -10.7053 -10.6101 -10.3719 -10.1115 2.6418 2.9752 3.7192 3.8718 4.6468 5.5605 6.1359 6.6229 7.4844 7.8138 7.9848 8.3316 8.7797 9.0260 10.0694 10.4625 11.1818 12.7989 14.0256 15.0920 21.4494 22.0834 22.3577 22.8907 23.3305 23.7296 24.3256 24.6459 24.9326 25.3886 25.8889 26.1102 26.3851 26.8854 27.1847 27.7441 28.1736 28.3189 29.6754 29.8445 29.9307 30.7034 31.1420 31.4314 31.6921 31.8758 32.0641 32.3440 32.5492 32.8895 33.2385 33.5075 33.8511 34.0907 34.4975 34.8352 35.2307 36.0574 36.5612 36.9589 37.3513 37.5765 38.1479 39.7747 40.3899 41.1081 42.2102 45.1023 45.8703 46.2187 47.0874 47.2993 47.5970 47.6295 47.6910 47.8650 47.9251 48.0008 48.1432 48.1466 48.4544 48.5403 48.6946 48.7161 48.9383 49.0418 49.1541 49.4788 50.3303 51.5508 52.1884 52.4990 52.6884 53.4286 53.8861 55.3469 56.3596 59.7430 65.6599 66.5886 66.9754 67.3751 67.8486 68.3601 68.8329 69.2040 69.8569 72.6137 73.3989 73.6176 74.5868 75.3662 76.2946 79.8498 82.2094 88.4365 88.8702 89.2117 270.3336 687.6443 688.4829 691.7044 693.4618 695.3928 698.0234 890.2873 891.5185 899.4389 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 0.730365 -0.381233 -0.373766 -0.397482 -0.809549 0.519697 0.509240 0.434935 0.429105 0.435504 -0.861453 0.466567 -0.873741 0.432804 0.437356 0.475239 -0.850063 0.463769 -0.842106 0.461156 -0.864868 0.458520 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 4.2696 9.3812 9.3738 9.3975 8.8095 0.4803 0.4908 0.5651 0.5709 0.5645 8.8615 0.5334 8.8737 0.5672 0.5626 0.5248 8.8501 0.5362 8.8421 0.5388 8.8649 0.5415 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 0.7304 -0.3812 -0.3738 -0.3975 -0.8095 0.5197 0.5092 0.4349 0.4291 0.4355 -0.8615 0.4666 -0.8737 0.4328 0.4374 0.4752 -0.8501 0.4638 -0.8421 0.4612 -0.8649 0.4585 3.6202 1.0308 1.0343 1.0159 1.8210 0.7514 0.7645 0.7921 0.7969 0.7984 1.6989 0.8057 1.6822 0.7944 0.7904 0.8005 1.6887 0.7963 1.7014 0.7942 1.6906 0.8132 3.6202 1.0308 1.0343 1.0159 1.8210 0.7514 0.7645 0.7921 0.7969 0.7984 1.6989 0.8057 1.6822 0.7944 0.7904 0.8005 1.6887 0.7963 1.7014 0.7942 1.6906 0.8132 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9286 0.9793 0.8945 0.7255 0.5031 0.5395 0.2410 0.2165 0.7930 0.7980 0.7832 0.6473 0.7892 0.1580 0.7915 0.6034 0.1957 0.7097 0.1449 0.7242 0.6673 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.008043906 -781.620060404640 -2.88533 2.76841 -0.11692 -6.47397 6.83762 0.36365 -5.80535 5.22164 -0.58371 0.69759 1.77313 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:.2521,.6052,.4087;1.0134,1.7484,.201;.6311,-.069,1.5463;-1.1084,.9431,.4659;.4802,-.309,-.7775;.0488,-1.2511,-.7266;.335,.1193,-1.6888;2.9781,2.3549,-2.419;-2.4066,-.2072,3.2133;-.042,-2.3934,2.3337;.2127,.8841,-3.0143;.9136,1.5734,-2.9305;-.5663,-2.5711,-.5814;-1.4335,-2.6585,-.9824;-.6177,1.3613,-3.0849;-.6888,-2.7404,.3976;-2.5551,-.6377,2.3694;-2.1936,-.0268,1.7129;2.0792,2.6784,-2.3282;1.8743,2.6064,-1.3869;-.8687,-2.7563,2.0039;-1.5345,-2.0622,2.2015; 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 669.6682075810 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.053e-02 Time for diagonalization 0.009 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 0.023 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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