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:.9998,.2099,-.0533;.0144,.8122,.7571;1.2637,.9844,-1.1549;2.1263,-.0453,.7113;.4748,-1.1265,-.5389;.2953,-1.8049,.1976;-.2835,-1.0882,-1.2439;-3.1132,1.4552,.2411;-1.9784,1.9214,-1.6901;.322,-.2653,3.3415;-1.331,-.9479,-2.2574;-1.4727,.0314,-2.4146;.129,-2.7258,1.4208;.7528,-3.4561,1.4159;-1.0785,-1.3236,-3.104;.3772,-2.1639,2.1925;-1.5612,1.6331,-2.53;-.6546,1.9494,-2.473;-2.4434,2.1014,.0085;-1.6285,1.7846,.4186;.9904,-.9508,3.2632;1.6582,-.557,2.6881; 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 676.8988553545 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 2.058e-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 0.009 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:.9998,.2099,-.0533;.0144,.8122,.7571;1.2637,.9844,-1.1549;2.1263,-.0453,.7113;.4748,-1.1265,-.5389;.2953,-1.8049,.1976;-.2835,-1.0882,-1.2439;-3.1132,1.4552,.2411;-1.9784,1.9214,-1.6901;.322,-.2653,3.3415;-1.331,-.9479,-2.2574;-1.4727,.0314,-2.4146;.129,-2.7258,1.4208;.7528,-3.4561,1.4159;-1.0785,-1.3236,-3.104;.3772,-2.1639,2.1925;-1.5612,1.6331,-2.53;-.6546,1.9494,-2.473;-2.4434,2.1014,.0085;-1.6285,1.7846,.4186;.9904,-.9508,3.2632;1.6582,-.557,2.6881; -781.68868168 676.89885535 -1458.58753704 -2432.46919133 973.88165429 -1558.69515132 777.00646963 2.00602596 45.999950561363 45.999950561363 91.999901122725 -49.229700850263 -4.184809817228 -53.414510667491 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 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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 -681.8914 -681.6965 -681.5794 -531.4212 -531.0395 -531.0351 -530.8770 -530.7597 -530.4686 -192.3889 -35.7630 -34.4744 -34.4440 -31.7778 -31.2125 -30.9736 -30.8080 -30.6555 -30.2194 -17.9344 -17.8121 -16.9369 -16.8012 -16.7441 -16.7034 -16.3060 -16.0156 -15.3965 -15.1140 -13.8559 -13.5080 -13.1998 -12.9832 -12.8332 -12.6429 -12.3883 -12.3655 -12.0349 -11.8802 -11.5974 -11.3382 -10.9859 -10.7543 -10.6224 -10.5422 -10.1852 2.5807 2.9949 3.6362 3.9395 4.5252 5.5754 5.9656 6.5430 7.3881 7.7405 8.1791 8.4892 8.5198 8.9877 10.0331 10.3002 11.0566 12.7641 14.3666 14.8924 21.4819 21.9455 22.1937 23.0161 23.6120 23.9290 24.1481 24.5902 24.9055 25.3419 25.7606 25.9794 26.4939 26.9122 27.0071 27.5299 27.9077 28.4535 29.6092 29.6938 30.3706 30.7142 30.9161 31.3202 31.4088 31.8368 31.9115 32.1393 32.7169 32.9413 33.4317 33.6778 34.0307 34.2054 34.6887 34.7541 35.0466 35.6084 36.4982 36.8875 37.2844 37.6615 38.5660 39.7776 40.4105 41.0953 41.9946 45.1564 45.7006 46.0887 46.8489 47.1857 47.4251 47.6549 47.7545 47.7953 47.8837 47.9712 48.0856 48.2169 48.3005 48.4644 48.6127 48.6602 48.7317 48.8064 49.0423 49.4063 50.0819 51.5075 52.0280 52.5784 52.9233 53.2491 53.6191 56.4499 57.2123 59.5723 65.2240 66.2217 66.8742 67.4565 67.8260 67.9979 68.9019 69.5327 69.6892 72.3097 73.3293 73.9202 73.9694 75.4154 76.4014 79.7913 82.5079 88.1231 88.9258 89.4571 270.2021 687.5597 688.2324 691.3311 693.2872 695.3608 697.9847 890.2652 892.0288 899.7617 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 0.729733 -0.410158 -0.364955 -0.380152 -0.810375 0.511280 0.517783 0.427736 0.460353 0.438830 -0.877968 0.472364 -0.863109 0.435799 0.435603 0.465218 -0.867419 0.441204 -0.843630 0.455220 -0.834406 0.461048 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 4.2703 9.4102 9.3650 9.3802 8.8104 0.4887 0.4822 0.5723 0.5396 0.5612 8.8780 0.5276 8.8631 0.5642 0.5644 0.5348 8.8674 0.5588 8.8436 0.5448 8.8344 0.5390 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 0.7297 -0.4102 -0.3650 -0.3802 -0.8104 0.5113 0.5178 0.4277 0.4604 0.4388 -0.8780 0.4724 -0.8631 0.4358 0.4356 0.4652 -0.8674 0.4412 -0.8436 0.4552 -0.8344 0.4610 3.6219 0.9990 1.0475 1.0313 1.8220 0.7623 0.7533 0.7977 0.8102 0.7918 1.6765 0.8038 1.6932 0.7915 0.7921 0.8074 1.6912 0.7957 1.6909 0.8029 1.7192 0.7910 3.6219 0.9990 1.0475 1.0313 1.8220 0.7623 0.7533 0.7977 0.8102 0.7918 1.6765 0.8038 1.6932 0.7915 0.7921 0.8074 1.6912 0.7957 1.6909 0.8029 1.7192 0.7910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8749 0.9913 0.9387 0.7229 0.5412 0.5046 0.2144 0.2423 0.7987 0.6692 0.1425 0.7864 0.6019 0.7898 0.1989 0.7905 0.6484 0.1579 0.7756 0.7219 0.7333 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008171286 -781.620753606601 -10.73817 10.20835 -0.52982 -5.09881 3.94907 -1.14975 -0.43260 0.62923 0.19663 1.28113 3.25636 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:1.0012,.2114,-.0535;.0166,.8147,.7566;1.2664,.9858,-1.1552;2.1277,-.0449,.7108;.475,-1.1245,-.5393;.2964,-1.8038,.1963;-.2835,-1.087,-1.244;-3.1128,1.4533,.2426;-1.9794,1.919,-1.6897;.323,-.2667,3.3457;-1.3311,-.9489,-2.2582;-1.4719,.0302,-2.4168;.1256,-2.724,1.4203;.7465,-3.4559,1.4152;-1.0772,-1.3254,-3.1037;.3766,-2.1627,2.1914;-1.5614,1.6321,-2.5294;-.6545,1.9472,-2.4704;-2.4438,2.0998,.009;-1.629,1.7851,.4205;.992,-.9512,3.263;1.6564,-.5559,2.6852; 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 676.8561903370 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 2.058e-02 Time for diagonalization 0.007 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 0.016 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:1.0012,.2114,-.0535;.0166,.8147,.7566;1.2664,.9858,-1.1552;2.1277,-.0449,.7108;.475,-1.1245,-.5393;.2964,-1.8038,.1963;-.2835,-1.087,-1.244;-3.1128,1.4533,.2426;-1.9794,1.919,-1.6897;.323,-.2667,3.3457;-1.3311,-.9489,-2.2582;-1.4719,.0302,-2.4168;.1256,-2.724,1.4203;.7465,-3.4559,1.4152;-1.0772,-1.3254,-3.1037;.3766,-2.1627,2.1914;-1.5614,1.6321,-2.5294;-.6545,1.9472,-2.4704;-2.4438,2.0998,.009;-1.629,1.7851,.4205;.992,-.9512,3.263;1.6564,-.5559,2.6852; -781.68866119 676.85619034 -1458.54485153 -2432.37800538 973.83315385 -1558.69779894 777.00913774 2.00602248 45.999951037218 45.999951037218 91.999902074436 -49.230069719725 -4.184818233728 -53.414887953453 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 -681.8935 -681.6989 -681.5796 -531.4239 -531.0399 -531.0368 -530.8741 -530.7564 -530.4700 -192.3913 -35.7647 -34.4775 -34.4434 -31.7809 -31.2155 -30.9754 -30.8105 -30.6592 -30.2212 -17.9358 -17.8152 -16.9423 -16.8022 -16.7459 -16.7049 -16.3080 -16.0177 -15.3984 -15.1146 -13.8555 -13.5084 -13.2014 -12.9834 -12.8347 -12.6434 -12.3906 -12.3674 -12.0365 -11.8816 -11.5985 -11.3400 -10.9867 -10.7556 -10.6251 -10.5424 -10.1858 2.5809 2.9956 3.6363 3.9407 4.5260 5.5772 5.9658 6.5413 7.3887 7.7420 8.1813 8.4873 8.5235 8.9882 10.0269 10.2999 11.0535 12.7668 14.3661 14.8918 21.4857 21.9452 22.1993 23.0170 23.6166 23.9256 24.1502 24.5896 24.9089 25.3455 25.7614 25.9804 26.4967 26.9094 27.0083 27.5294 27.9094 28.4516 29.6057 29.6995 30.3713 30.7157 30.9169 31.3174 31.4093 31.8373 31.9103 32.1407 32.7164 32.9402 33.4260 33.6737 34.0263 34.1996 34.6876 34.7566 35.0492 35.6001 36.4949 36.8839 37.2829 37.6551 38.5802 39.7725 40.4111 41.0950 42.0071 45.1547 45.6992 46.0949 46.8512 47.1842 47.4240 47.6498 47.7502 47.7924 47.8800 47.9713 48.0837 48.2162 48.3035 48.4670 48.6109 48.6573 48.7302 48.8050 49.0407 49.4030 50.0778 51.5102 52.0248 52.5797 52.9210 53.2488 53.6175 56.4465 57.2017 59.5662 65.2377 66.2174 66.8755 67.4538 67.8232 68.0083 68.9059 69.5376 69.6857 72.3141 73.3289 73.9300 73.9777 75.4156 76.3970 79.7938 82.4949 88.1249 88.9274 89.4479 270.2002 687.5625 688.2346 691.3328 693.2961 695.3609 697.9783 890.2658 892.0246 899.7581 -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 0.729934 -0.409892 -0.365110 -0.380121 -0.810433 0.511136 0.517687 0.427749 0.460397 0.438725 -0.877841 0.472301 -0.863108 0.435795 0.435564 0.465127 -0.867447 0.441229 -0.843549 0.455174 -0.834499 0.461182 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 4.2701 9.4099 9.3651 9.3801 8.8104 0.4889 0.4823 0.5723 0.5396 0.5613 8.8778 0.5277 8.8631 0.5642 0.5644 0.5349 8.8674 0.5588 8.8435 0.5448 8.8345 0.5388 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 0.7299 -0.4099 -0.3651 -0.3801 -0.8104 0.5111 0.5177 0.4277 0.4604 0.4387 -0.8778 0.4723 -0.8631 0.4358 0.4356 0.4651 -0.8674 0.4412 -0.8435 0.4552 -0.8345 0.4612 3.6216 0.9993 1.0473 1.0314 1.8218 0.7625 0.7534 0.7977 0.8102 0.7918 1.6767 0.8039 1.6932 0.7915 0.7921 0.8075 1.6912 0.7958 1.6909 0.8029 1.7191 0.7910 3.6216 0.9993 1.0473 1.0314 1.8218 0.7625 0.7534 0.7977 0.8102 0.7918 1.6767 0.8039 1.6932 0.7915 0.7921 0.8075 1.6912 0.7958 1.6909 0.8029 1.7191 0.7910 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8756 0.9911 0.9385 0.7225 0.5414 0.5046 0.2144 0.2424 0.7987 0.6693 0.1424 0.7866 0.6020 0.7899 0.1989 0.7906 0.6485 0.1580 0.7755 0.7221 0.7329 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008170123 -781.620754155307 -10.75441 10.22108 -0.53333 -5.11305 3.96007 -1.15298 -0.42707 0.62728 0.20021 1.28603 3.26884 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:1.0012,.2114,-.0535;.0166,.8147,.7566;1.2664,.9858,-1.1552;2.1277,-.0449,.7108;.475,-1.1245,-.5393;.2964,-1.8038,.1963;-.2835,-1.087,-1.244;-3.1128,1.4533,.2426;-1.9794,1.919,-1.6897;.323,-.2667,3.3457;-1.3311,-.9489,-2.2582;-1.4719,.0302,-2.4168;.1256,-2.724,1.4203;.7465,-3.4559,1.4152;-1.0772,-1.3254,-3.1037;.3766,-2.1627,2.1914;-1.5614,1.6321,-2.5294;-.6545,1.9472,-2.4704;-2.4438,2.0998,.009;-1.629,1.7851,.4205;.992,-.9512,3.263;1.6564,-.5559,2.6852; 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 676.8561903370 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 2.058e-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 0.009 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:1.0012,.2114,-.0535;.0166,.8147,.7566;1.2664,.9858,-1.1552;2.1277,-.0449,.7108;.475,-1.1245,-.5393;.2964,-1.8038,.1963;-.2835,-1.087,-1.244;-3.1128,1.4533,.2426;-1.9794,1.919,-1.6897;.323,-.2667,3.3457;-1.3311,-.9489,-2.2582;-1.4719,.0302,-2.4168;.1256,-2.724,1.4203;.7465,-3.4559,1.4152;-1.0772,-1.3254,-3.1037;.3766,-2.1627,2.1914;-1.5614,1.6321,-2.5294;-.6545,1.9472,-2.4704;-2.4438,2.0998,.009;-1.629,1.7851,.4205;.992,-.9512,3.263;1.6564,-.5559,2.6852; -781.68866728 676.85619034 -1458.54485762 -2432.37831638 973.83345876 -1558.69818074 777.00951346 2.00602200 45.999951037460 45.999951037460 91.999902074920 -49.230080682451 -4.184818549121 -53.414899231572 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 -681.8933 -681.6991 -681.5790 -531.4256 -531.0400 -531.0379 -530.8732 -530.7564 -530.4718 -192.3909 -35.7645 -34.4774 -34.4432 -31.7814 -31.2155 -30.9755 -30.8105 -30.6595 -30.2216 -17.9362 -17.8154 -16.9427 -16.8021 -16.7457 -16.7048 -16.3084 -16.0177 -15.3983 -15.1145 -13.8556 -13.5084 -13.2015 -12.9833 -12.8349 -12.6432 -12.3906 -12.3675 -12.0365 -11.8816 -11.5984 -11.3403 -10.9871 -10.7553 -10.6253 -10.5425 -10.1862 2.5808 2.9955 3.6363 3.9405 4.5259 5.5773 5.9658 6.5412 7.3888 7.7420 8.1813 8.4873 8.5236 8.9881 10.0267 10.2999 11.0535 12.7670 14.3662 14.8919 21.4855 21.9452 22.1993 23.0170 23.6165 23.9256 24.1500 24.5895 24.9088 25.3455 25.7612 25.9803 26.4967 26.9093 27.0083 27.5294 27.9093 28.4515 29.6057 29.6995 30.3714 30.7157 30.9169 31.3172 31.4093 31.8372 31.9101 32.1406 32.7164 32.9403 33.4261 33.6737 34.0264 34.1994 34.6877 34.7564 35.0492 35.6001 36.4950 36.8839 37.2830 37.6551 38.5802 39.7725 40.4111 41.0950 42.0069 45.1547 45.6993 46.0949 46.8512 47.1841 47.4239 47.6494 47.7502 47.7924 47.8800 47.9712 48.0835 48.2162 48.3035 48.4668 48.6107 48.6572 48.7303 48.8052 49.0404 49.4029 50.0777 51.5101 52.0248 52.5796 52.9210 53.2486 53.6173 56.4466 57.2017 59.5661 65.2380 66.2174 66.8756 67.4536 67.8231 68.0081 68.9060 69.5376 69.6859 72.3144 73.3289 73.9297 73.9773 75.4155 76.3969 79.7935 82.4947 88.1251 88.9275 89.4480 270.2005 687.5623 688.2342 691.3328 693.2951 695.3602 697.9772 890.2659 892.0248 899.7583 -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 0.729948 -0.409891 -0.365107 -0.380126 -0.810459 0.511144 0.517691 0.427749 0.460407 0.438718 -0.877824 0.472299 -0.863137 0.435809 0.435559 0.465135 -0.867475 0.441239 -0.843549 0.455175 -0.834483 0.461177 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 4.2701 9.4099 9.3651 9.3801 8.8105 0.4889 0.4823 0.5723 0.5396 0.5613 8.8778 0.5277 8.8631 0.5642 0.5644 0.5349 8.8675 0.5588 8.8435 0.5448 8.8345 0.5388 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 0.7299 -0.4099 -0.3651 -0.3801 -0.8105 0.5111 0.5177 0.4277 0.4604 0.4387 -0.8778 0.4723 -0.8631 0.4358 0.4356 0.4651 -0.8675 0.4412 -0.8435 0.4552 -0.8345 0.4612 3.6216 0.9993 1.0473 1.0314 1.8218 0.7625 0.7534 0.7977 0.8102 0.7918 1.6767 0.8039 1.6932 0.7915 0.7921 0.8075 1.6911 0.7957 1.6909 0.8029 1.7191 0.7910 3.6216 0.9993 1.0473 1.0314 1.8218 0.7625 0.7534 0.7977 0.8102 0.7918 1.6767 0.8039 1.6932 0.7915 0.7921 0.8075 1.6911 0.7957 1.6909 0.8029 1.7191 0.7910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8756 0.9911 0.9385 0.7225 0.5414 0.5046 0.2144 0.2424 0.7987 0.6693 0.1424 0.7866 0.6020 0.7899 0.1989 0.7905 0.6484 0.1580 0.7755 0.7221 0.7329 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008170123 -781.620760240983 -10.75441 10.22109 -0.53332 -5.11305 3.96011 -1.15294 -0.42707 0.62731 0.20024 1.28600 3.26876