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:.1423,.34,.8349;1.282,.0549,1.58;-1.0008,.0115,1.5624;.1098,1.676,.4578;.1982,-.4754,-.4331;.3451,-1.4758,-.3183;-.5353,-.2528,-1.1626;.1115,2.5503,-1.532;-3.0188,2.0322,-.0363;3.5685,-2.2009,1.1205;-1.5121,.1884,-2.0864;-2.2687,.4627,-1.5239;.6928,-2.9406,-.0487;.02,-3.3901,.468;-1.1368,1.0243,-2.4316;1.4933,-2.8907,.526;-3.2001,1.0935,-.1214;-2.7295,.6911,.6186;-.189,2.5656,-2.4475;.6072,2.5303,-2.981;2.743,-2.3795,1.576;2.3849,-1.5118,1.808; 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 672.5853655920 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 2.017e-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:.1423,.34,.8349;1.282,.0549,1.58;-1.0008,.0115,1.5624;.1098,1.676,.4578;.1982,-.4754,-.4331;.3451,-1.4758,-.3183;-.5353,-.2528,-1.1626;.1115,2.5503,-1.532;-3.0188,2.0322,-.0363;3.5685,-2.2009,1.1205;-1.5121,.1884,-2.0864;-2.2687,.4627,-1.5239;.6928,-2.9406,-.0487;.02,-3.3901,.468;-1.1368,1.0243,-2.4316;1.4933,-2.8907,.526;-3.2001,1.0935,-.1214;-2.7295,.6911,.6186;-.189,2.5656,-2.4475;.6072,2.5303,-2.981;2.743,-2.3795,1.576;2.3849,-1.5118,1.808; -781.68800247 672.58536559 -1454.27336807 -2423.88463877 969.61127070 -1558.69188497 777.00388249 2.00602844 46.000056070235 46.000056070235 92.000112140470 -49.228181494804 -4.184270962028 -53.412452456832 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 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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 -681.7799 -681.7327 -681.6446 -531.2437 -530.9850 -530.9703 -530.9427 -530.7537 -530.6169 -192.3690 -35.7442 -34.5052 -34.3803 -31.6386 -31.1639 -31.0274 -30.8250 -30.6636 -30.3004 -17.8249 -17.7046 -16.9876 -16.8927 -16.7300 -16.5932 -16.3890 -15.9646 -15.3341 -15.1620 -13.7241 -13.3777 -13.0599 -12.9971 -12.7881 -12.6806 -12.5907 -12.3005 -12.1620 -11.9047 -11.5773 -11.3160 -10.8236 -10.7619 -10.6429 -10.5350 -10.2655 2.5986 2.9021 3.5794 3.9223 5.3626 5.5132 5.8744 6.1284 7.1195 7.9044 8.0615 8.2399 8.6269 8.8446 10.0423 10.5792 11.4565 12.9573 13.8556 14.9056 21.2982 22.2863 22.3289 22.8334 23.2226 23.5591 24.2801 24.6404 25.1655 25.7559 25.8093 26.0300 26.2585 26.5786 27.1175 27.7410 28.0049 28.5375 29.3113 29.8230 30.0326 30.5170 30.9582 31.0099 31.0949 31.7107 32.0614 32.3109 32.6353 32.9877 33.3212 33.8167 33.8752 34.5064 34.7637 34.9665 35.4522 35.9636 36.4213 36.7377 37.2431 37.5403 39.4533 40.0839 40.5664 41.1017 42.0263 44.9673 45.8867 46.2920 47.1154 47.1469 47.4588 47.6182 47.6736 47.7752 47.8895 47.9794 47.9967 48.3103 48.3786 48.4901 48.7188 48.8220 48.9316 49.0307 49.2488 49.6867 49.7360 51.6758 52.1631 52.6739 52.7502 53.3262 53.5728 54.8924 56.8719 59.9948 65.1290 65.4320 66.1045 66.9097 67.4861 68.1014 68.5025 69.4917 69.8543 72.3841 72.7448 72.9956 73.8205 74.0496 76.5761 79.9455 82.4503 88.5904 88.8678 89.0671 270.4450 687.3823 688.5571 689.7374 692.9419 694.7570 698.5313 890.4311 891.2875 899.4727 -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 0.731360 -0.381419 -0.387066 -0.387124 -0.819557 0.512373 0.509488 0.449982 0.432167 0.432662 -0.889640 0.462450 -0.862059 0.437688 0.457701 0.465590 -0.836742 0.458858 -0.836526 0.431795 -0.845186 0.463208 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 4.2686 9.3814 9.3871 9.3871 8.8196 0.4876 0.4905 0.5500 0.5678 0.5673 8.8896 0.5376 8.8621 0.5623 0.5423 0.5344 8.8367 0.5411 8.8365 0.5682 8.8452 0.5368 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 0.7314 -0.3814 -0.3871 -0.3871 -0.8196 0.5124 0.5095 0.4500 0.4322 0.4327 -0.8896 0.4624 -0.8621 0.4377 0.4577 0.4656 -0.8367 0.4589 -0.8365 0.4318 -0.8452 0.4632 3.6194 1.0332 1.0267 1.0194 1.8038 0.7613 0.7599 0.7992 0.7951 0.7939 1.6943 0.8086 1.6977 0.7901 0.8120 0.8067 1.7048 0.7939 1.6940 0.7948 1.6978 0.7946 3.6194 1.0332 1.0267 1.0194 1.8038 0.7613 0.7599 0.7992 0.7951 0.7939 1.6943 0.8086 1.6977 0.7901 0.8120 0.8067 1.7048 0.7939 1.6940 0.7948 1.6978 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9215 0.9299 0.9323 0.7374 0.5358 0.4727 0.2173 0.2811 0.7461 0.7942 0.7949 0.6703 0.6795 0.1378 0.7888 0.6465 0.1314 0.1595 0.7319 0.7955 0.7156 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 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008164337 -781.619359273828 -1.02153 1.95563 0.93410 -4.32146 4.31744 -0.00402 -9.79183 9.28021 -0.51162 1.06504 2.70712 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:.1412,.3398,.8349;1.2807,.0544,1.5804;-1.0022,.0115,1.562;.1092,1.676,.4578;.1975,-.4757,-.4329;.3433,-1.4762,-.3174;-.534,-.2522,-1.1642;.1114,2.551,-1.5313;-3.0189,2.032,-.0364;3.57,-2.2002,1.1187;-1.5128,.1887,-2.0866;-2.269,.4652,-1.5245;.6919,-2.9408,-.0474;.02,-3.3904,.4701;-1.1357,1.0235,-2.4326;1.493,-2.8904,.5263;-3.2,1.093,-.1215;-2.7298,.6908,.6188;-.1883,2.5657,-2.4471;.6084,2.529,-2.9797;2.7454,-2.3794,1.5751;2.3865,-1.5121,1.8071; 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 672.5629818127 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 2.019e-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 0.021 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:.1412,.3398,.8349;1.2807,.0544,1.5804;-1.0022,.0115,1.562;.1092,1.676,.4578;.1975,-.4757,-.4329;.3433,-1.4762,-.3174;-.534,-.2522,-1.1642;.1114,2.551,-1.5313;-3.0189,2.032,-.0364;3.57,-2.2002,1.1187;-1.5128,.1887,-2.0866;-2.269,.4652,-1.5245;.6919,-2.9408,-.0474;.02,-3.3904,.4701;-1.1357,1.0235,-2.4326;1.493,-2.8904,.5263;-3.2,1.093,-.1215;-2.7298,.6908,.6188;-.1883,2.5657,-2.4471;.6084,2.529,-2.9797;2.7454,-2.3794,1.5751;2.3865,-1.5121,1.8071; -781.68800968 672.56298181 -1454.25099149 -2423.84027745 969.58928595 -1558.69132089 777.00331122 2.00602919 46.000054610711 46.000054610711 92.000109221422 -49.228067043836 -4.184248722759 -53.412315766594 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 -681.7772 -681.7331 -681.6438 -531.2456 -530.9873 -530.9717 -530.9473 -530.7521 -530.6163 -192.3686 -35.7427 -34.5037 -34.3792 -31.6387 -31.1653 -31.0299 -30.8237 -30.6656 -30.2998 -17.8243 -17.7057 -16.9898 -16.8941 -16.7310 -16.5909 -16.3880 -15.9641 -15.3334 -15.1609 -13.7241 -13.3777 -13.0591 -12.9968 -12.7883 -12.6813 -12.5891 -12.3011 -12.1619 -11.9047 -11.5764 -11.3166 -10.8246 -10.7630 -10.6449 -10.5354 -10.2640 2.5981 2.9013 3.5798 3.9221 5.3617 5.5138 5.8730 6.1296 7.1168 7.9038 8.0581 8.2397 8.6277 8.8413 10.0389 10.5764 11.4591 12.9561 13.8540 14.9038 21.2963 22.2870 22.3304 22.8317 23.2230 23.5589 24.2802 24.6452 25.1628 25.7563 25.8095 26.0323 26.2598 26.5781 27.1178 27.7414 28.0058 28.5348 29.3134 29.8207 30.0334 30.5155 30.9596 31.0104 31.0935 31.7103 32.0614 32.3103 32.6323 32.9882 33.3201 33.8170 33.8736 34.5044 34.7680 34.9699 35.4514 35.9639 36.4183 36.7368 37.2434 37.5409 39.4467 40.0813 40.5659 41.1072 42.0281 44.9676 45.8849 46.2932 47.1144 47.1482 47.4576 47.6167 47.6699 47.7733 47.8884 47.9806 47.9969 48.3093 48.3757 48.4868 48.7165 48.8233 48.9317 49.0277 49.2475 49.6848 49.7351 51.6760 52.1627 52.6723 52.7512 53.3281 53.5698 54.8944 56.8706 59.9990 65.1308 65.4329 66.1008 66.9066 67.4853 68.0991 68.4996 69.4912 69.8560 72.3836 72.7418 72.9945 73.8068 74.0550 76.5647 79.9369 82.4506 88.5889 88.8653 89.0650 270.4457 687.3808 688.5512 689.7405 692.9376 694.7526 698.5241 890.4300 891.2856 899.4699 -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 0.731436 -0.381505 -0.387068 -0.387180 -0.819529 0.512435 0.509477 0.449960 0.432142 0.432661 -0.889646 0.462495 -0.862014 0.437741 0.457615 0.465561 -0.836703 0.458891 -0.836537 0.431787 -0.845188 0.463168 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 4.2686 9.3815 9.3871 9.3872 8.8195 0.4876 0.4905 0.5500 0.5679 0.5673 8.8896 0.5375 8.8620 0.5623 0.5424 0.5344 8.8367 0.5411 8.8365 0.5682 8.8452 0.5368 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 0.7314 -0.3815 -0.3871 -0.3872 -0.8195 0.5124 0.5095 0.4500 0.4321 0.4327 -0.8896 0.4625 -0.8620 0.4377 0.4576 0.4656 -0.8367 0.4589 -0.8365 0.4318 -0.8452 0.4632 3.6193 1.0330 1.0267 1.0194 1.8039 0.7612 0.7599 0.7992 0.7951 0.7939 1.6943 0.8085 1.6978 0.7901 0.8121 0.8067 1.7049 0.7939 1.6939 0.7948 1.6977 0.7946 3.6193 1.0330 1.0267 1.0194 1.8039 0.7612 0.7599 0.7992 0.7951 0.7939 1.6943 0.8085 1.6978 0.7901 0.8121 0.8067 1.7049 0.7939 1.6939 0.7948 1.6977 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9215 0.9298 0.9322 0.7375 0.5357 0.4728 0.2172 0.2811 0.7462 0.7942 0.7949 0.6701 0.6797 0.1379 0.7888 0.6466 0.1314 0.1594 0.7318 0.7955 0.7158 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 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008163755 -781.619370910181 -1.01165 1.94717 0.93551 -4.31887 4.31554 -0.00333 -9.79269 9.27983 -0.51286 1.06687 2.71178 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:.1405,.3395,.8348;1.2807,.0546,1.5796;-1.0023,.0105,1.5628;.1075,1.6757,.4581;.1965,-.4757,-.433;.3425,-1.4763,-.3173;-.5358,-.2525,-1.1636;.1127,2.5506,-1.5306;-3.0186,2.0322,-.0369;3.5718,-2.2004,1.1176;-1.5128,.1892,-2.0878;-2.2695,.464,-1.5253;.6909,-2.9407,-.0459;.0193,-3.3902,.4721;-1.1365,1.0251,-2.4321;1.4924,-2.8906,.5271;-3.2001,1.0932,-.1227;-2.7302,.6903,.6174;-.187,2.5659,-2.4463;.6096,2.5293,-2.9789;2.7471,-2.379,1.574;2.3889,-1.5115,1.8062; 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 672.5470690887 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 2.018e-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 0.024 sec Total time needed 0.035 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:.1405,.3395,.8348;1.2807,.0546,1.5796;-1.0023,.0105,1.5628;.1075,1.6757,.4581;.1965,-.4757,-.433;.3425,-1.4763,-.3173;-.5358,-.2525,-1.1636;.1127,2.5506,-1.5306;-3.0186,2.0322,-.0369;3.5718,-2.2004,1.1176;-1.5128,.1892,-2.0878;-2.2695,.464,-1.5253;.6909,-2.9407,-.0459;.0193,-3.3902,.4721;-1.1365,1.0251,-2.4321;1.4924,-2.8906,.5271;-3.2001,1.0932,-.1227;-2.7302,.6903,.6174;-.187,2.5659,-2.4463;.6096,2.5293,-2.9789;2.7471,-2.379,1.574;2.3889,-1.5115,1.8062; -781.68798764 672.54706909 -1454.23505673 -2423.80983384 969.57477711 -1558.69087588 777.00288824 2.00602971 46.000055504462 46.000055504462 92.000111008925 -49.228051833014 -4.184231632301 -53.412283465314 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 -681.7760 -681.7321 -681.6427 -531.2461 -530.9830 -530.9694 -530.9476 -530.7565 -530.6153 -192.3691 -35.7414 -34.5018 -34.3786 -31.6391 -31.1643 -31.0276 -30.8252 -30.6670 -30.2994 -17.8238 -17.7057 -16.9904 -16.8919 -16.7306 -16.5919 -16.3875 -15.9635 -15.3325 -15.1594 -13.7233 -13.3775 -13.0585 -12.9958 -12.7876 -12.6798 -12.5897 -12.3006 -12.1614 -11.9038 -11.5758 -11.3164 -10.8248 -10.7611 -10.6443 -10.5364 -10.2645 2.5990 2.9021 3.5790 3.9213 5.3629 5.5138 5.8734 6.1269 7.1163 7.9037 8.0572 8.2400 8.6282 8.8407 10.0371 10.5765 11.4607 12.9561 13.8520 14.9041 21.2956 22.2902 22.3310 22.8313 23.2250 23.5587 24.2779 24.6487 25.1666 25.7558 25.8108 26.0358 26.2598 26.5787 27.1177 27.7377 28.0055 28.5380 29.3125 29.8254 30.0333 30.5110 30.9599 31.0071 31.0917 31.7097 32.0609 32.3080 32.6312 32.9909 33.3197 33.8161 33.8749 34.5083 34.7664 34.9697 35.4523 35.9640 36.4189 36.7358 37.2434 37.5421 39.4521 40.0753 40.5633 41.1003 42.0246 44.9662 45.8846 46.2926 47.1148 47.1454 47.4577 47.6175 47.6731 47.7732 47.8908 47.9796 47.9980 48.3079 48.3766 48.4859 48.7173 48.8210 48.9309 49.0290 49.2504 49.6852 49.7361 51.6762 52.1630 52.6720 52.7543 53.3237 53.5704 54.8977 56.8737 60.0040 65.1363 65.4245 66.0982 66.9070 67.4837 68.0989 68.5001 69.4900 69.8596 72.3863 72.7397 72.9920 73.7997 74.0491 76.5590 79.9294 82.4543 88.5858 88.8652 89.0628 270.4437 687.3810 688.5490 689.7377 692.9326 694.7499 698.5254 890.4298 891.2867 899.4709 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 0.731379 -0.381566 -0.387125 -0.387233 -0.819401 0.512481 0.509455 0.449965 0.432189 0.432650 -0.889635 0.462457 -0.861975 0.437772 0.457628 0.465577 -0.836717 0.458913 -0.836534 0.431768 -0.845172 0.463122 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 4.2686 9.3816 9.3871 9.3872 8.8194 0.4875 0.4905 0.5500 0.5678 0.5673 8.8896 0.5375 8.8620 0.5622 0.5424 0.5344 8.8367 0.5411 8.8365 0.5682 8.8452 0.5369 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 0.7314 -0.3816 -0.3871 -0.3872 -0.8194 0.5125 0.5095 0.4500 0.4322 0.4327 -0.8896 0.4625 -0.8620 0.4378 0.4576 0.4656 -0.8367 0.4589 -0.8365 0.4318 -0.8452 0.4631 3.6194 1.0329 1.0266 1.0193 1.8041 0.7612 0.7599 0.7992 0.7951 0.7939 1.6944 0.8086 1.6978 0.7900 0.8121 0.8067 1.7049 0.7938 1.6939 0.7948 1.6976 0.7946 3.6194 1.0329 1.0266 1.0193 1.8041 0.7612 0.7599 0.7992 0.7951 0.7939 1.6944 0.8086 1.6978 0.7900 0.8121 0.8067 1.7049 0.7938 1.6939 0.7948 1.6976 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9215 0.9298 0.9321 0.7376 0.5357 0.4728 0.2172 0.2812 0.7461 0.7942 0.7949 0.6702 0.6797 0.1379 0.7888 0.6468 0.1314 0.1592 0.7319 0.7956 0.7159 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 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008163359 -781.619361957568 -1.00714 1.94210 0.93496 -4.31755 4.31176 -0.00579 -9.79147 9.28051 -0.51096 1.06549 2.70826 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:.1394,.3392,.835;1.2791,.0537,1.5803;-1.0039,.0109,1.5624;.1073,1.6755,.4581;.1954,-.4761,-.4327;.3411,-1.4766,-.3165;-.537,-.2529,-1.163;.1131,2.5507,-1.5297;-3.0192,2.0319,-.0377;3.5735,-2.1999,1.1154;-1.5128,.1895,-2.0882;-2.2689,.4651,-1.5254;.69,-2.9406,-.0445;.019,-3.3902,.4743;-1.1361,1.0249,-2.4332;1.4924,-2.8907,.5271;-3.2006,1.093,-.123;-2.7297,.6905,.6167;-.1859,2.5654,-2.4457;.6112,2.5296,-2.9777;2.7491,-2.3785,1.5724;2.3911,-1.5111,1.8051; 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 672.5539177541 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 2.017e-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 0.010 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:.1394,.3392,.835;1.2791,.0537,1.5803;-1.0039,.0109,1.5624;.1073,1.6755,.4581;.1954,-.4761,-.4327;.3411,-1.4766,-.3165;-.537,-.2529,-1.163;.1131,2.5507,-1.5297;-3.0192,2.0319,-.0377;3.5735,-2.1999,1.1154;-1.5128,.1895,-2.0882;-2.2689,.4651,-1.5254;.69,-2.9406,-.0445;.019,-3.3902,.4743;-1.1361,1.0249,-2.4332;1.4924,-2.8907,.5271;-3.2006,1.093,-.123;-2.7297,.6905,.6167;-.1859,2.5654,-2.4457;.6112,2.5296,-2.9777;2.7491,-2.3785,1.5724;2.3911,-1.5111,1.8051; -781.68800844 672.55391775 -1454.24192619 -2423.82412947 969.58220328 -1558.69120818 777.00319974 2.00602933 46.000056108920 46.000056108920 92.000112217840 -49.228048114857 -4.184233857949 -53.412281972806 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 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-11.5763 -11.3169 -10.8253 -10.7609 -10.6435 -10.5354 -10.2648 2.5994 2.9017 3.5801 3.9205 5.3633 5.5154 5.8727 6.1290 7.1161 7.9037 8.0553 8.2392 8.6292 8.8413 10.0382 10.5787 11.4615 12.9552 13.8512 14.9045 21.2957 22.2912 22.3315 22.8322 23.2243 23.5586 24.2791 24.6510 25.1646 25.7553 25.8108 26.0372 26.2596 26.5786 27.1181 27.7367 28.0062 28.5358 29.3117 29.8245 30.0316 30.5104 30.9610 31.0067 31.0922 31.7125 32.0613 32.3074 32.6309 32.9910 33.3204 33.8172 33.8767 34.5081 34.7665 34.9714 35.4513 35.9646 36.4184 36.7354 37.2439 37.5426 39.4515 40.0678 40.5629 41.1088 42.0232 44.9665 45.8836 46.2904 47.1154 47.1466 47.4590 47.6190 47.6743 47.7736 47.8917 47.9796 47.9982 48.3091 48.3775 48.4857 48.7185 48.8212 48.9320 49.0293 49.2521 49.6855 49.7371 51.6766 52.1622 52.6709 52.7555 53.3291 53.5712 54.8984 56.8726 60.0057 65.1361 65.4331 66.0931 66.9064 67.4879 68.0952 68.5006 69.4899 69.8609 72.3872 72.7432 72.9855 73.7925 74.0481 76.5614 79.9299 82.4572 88.5876 88.8643 89.0622 270.4452 687.3826 688.5473 689.7443 692.9280 694.7478 698.5266 890.4268 891.2874 899.4707 -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 0.731349 -0.381559 -0.387138 -0.387276 -0.819310 0.512529 0.509449 0.449968 0.432150 0.432645 -0.889619 0.462427 -0.861956 0.437804 0.457650 0.465593 -0.836740 0.458936 -0.836586 0.431761 -0.845138 0.463060 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 4.2687 9.3816 9.3871 9.3873 8.8193 0.4875 0.4906 0.5500 0.5678 0.5674 8.8896 0.5376 8.8620 0.5622 0.5424 0.5344 8.8367 0.5411 8.8366 0.5682 8.8451 0.5369 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 0.7313 -0.3816 -0.3871 -0.3873 -0.8193 0.5125 0.5094 0.4500 0.4322 0.4326 -0.8896 0.4624 -0.8620 0.4378 0.4576 0.4656 -0.8367 0.4589 -0.8366 0.4318 -0.8451 0.4631 3.6195 1.0329 1.0266 1.0193 1.8042 0.7611 0.7600 0.7992 0.7951 0.7940 1.6944 0.8086 1.6978 0.7900 0.8120 0.8067 1.7049 0.7939 1.6938 0.7948 1.6976 0.7946 3.6195 1.0329 1.0266 1.0193 1.8042 0.7611 0.7600 0.7992 0.7951 0.7940 1.6944 0.8086 1.6978 0.7900 0.8120 0.8067 1.7049 0.7939 1.6938 0.7948 1.6976 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9217 0.9296 0.9320 0.7378 0.5358 0.4727 0.2171 0.2812 0.7461 0.7942 0.7949 0.6701 0.6797 0.1380 0.7888 0.6469 0.1313 0.1591 0.7317 0.7956 0.7161 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 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008163264 -781.619371189170 -0.99645 1.93503 0.93858 -4.31458 4.30937 -0.00521 -9.79277 9.28139 -0.51138 1.06886 2.71684 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:.138,.3387,.8354;1.2776,.0533,1.5808;-1.0055,.0103,1.5625;.1058,1.6751,.4587;.1942,-.4765,-.4322;.3399,-1.477,-.3158;-.5372,-.253,-1.1634;.1142,2.5496,-1.5288;-3.0195,2.0321,-.0381;3.5755,-2.1992,1.1123;-1.5126,.19,-2.0886;-2.269,.4655,-1.5262;.689,-2.9407,-.0427;.0184,-3.3899,.4772;-1.1355,1.0254,-2.4331;1.4921,-2.8906,.5278;-3.2004,1.0934,-.1244;-2.7313,.6905,.6163;-.1844,2.5663,-2.4449;.6128,2.5284,-2.9767;2.7516,-2.3778,1.5704;2.3937,-1.5104,1.8031; 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 672.5467780254 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 2.018e-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 0.022 sec Total time needed 0.032 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:.138,.3387,.8354;1.2776,.0533,1.5808;-1.0055,.0103,1.5625;.1058,1.6751,.4587;.1942,-.4765,-.4322;.3399,-1.477,-.3158;-.5372,-.253,-1.1634;.1142,2.5496,-1.5288;-3.0195,2.0321,-.0381;3.5755,-2.1992,1.1123;-1.5126,.19,-2.0886;-2.269,.4655,-1.5262;.689,-2.9407,-.0427;.0184,-3.3899,.4772;-1.1355,1.0254,-2.4331;1.4921,-2.8906,.5278;-3.2004,1.0934,-.1244;-2.7313,.6905,.6163;-.1844,2.5663,-2.4449;.6128,2.5284,-2.9767;2.7516,-2.3778,1.5704;2.3937,-1.5104,1.8031; -781.68798787 672.54677803 -1454.23476590 -2423.81091735 969.57615146 -1558.69105462 777.00306674 2.00602948 46.000055993240 46.000055993240 92.000111986480 -49.228058553724 -4.184223763984 -53.412282317708 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 -681.7747 -681.7322 -681.6401 -531.2471 -530.9791 -530.9694 -530.9496 -530.7575 -530.6154 -192.3675 -35.7402 -34.5009 -34.3770 -31.6407 -31.1628 -31.0244 -30.8257 -30.6678 -30.2997 -17.8240 -17.7086 -16.9914 -16.8887 -16.7308 -16.5923 -16.3880 -15.9625 -15.3315 -15.1585 -13.7224 -13.3760 -13.0566 -12.9947 -12.7879 -12.6783 -12.5890 -12.2997 -12.1608 -11.9036 -11.5745 -11.3162 -10.8257 -10.7596 -10.6442 -10.5364 -10.2645 2.6002 2.9008 3.5808 3.9187 5.3635 5.5168 5.8717 6.1279 7.1158 7.9031 8.0530 8.2406 8.6293 8.8405 10.0390 10.5782 11.4634 12.9549 13.8520 14.9053 21.2931 22.2927 22.3322 22.8326 23.2252 23.5577 24.2781 24.6529 25.1669 25.7553 25.8106 26.0379 26.2603 26.5774 27.1190 27.7357 28.0052 28.5368 29.3125 29.8265 30.0326 30.5077 30.9610 31.0053 31.0904 31.7109 32.0592 32.3074 32.6294 32.9944 33.3198 33.8176 33.8773 34.5082 34.7685 34.9746 35.4519 35.9644 36.4182 36.7358 37.2451 37.5438 39.4541 40.0608 40.5620 41.1041 42.0232 44.9673 45.8849 46.2924 47.1150 47.1448 47.4582 47.6193 47.6754 47.7732 47.8927 47.9793 47.9996 48.3074 48.3765 48.4837 48.7194 48.8229 48.9327 49.0292 49.2548 49.6856 49.7379 51.6781 52.1607 52.6703 52.7588 53.3266 53.5701 54.9010 56.8776 60.0072 65.1395 65.4322 66.0884 66.9055 67.4891 68.0925 68.4992 69.4898 69.8633 72.3875 72.7423 72.9796 73.7832 74.0491 76.5638 79.9319 82.4590 88.5893 88.8651 89.0629 270.4472 687.3820 688.5438 689.7416 692.9240 694.7451 698.5252 890.4299 891.2888 899.4734 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 0.731306 -0.381523 -0.387155 -0.387304 -0.819320 0.512574 0.509445 0.449961 0.432190 0.432640 -0.889621 0.462478 -0.861961 0.437852 0.457598 0.465612 -0.836758 0.458967 -0.836591 0.431707 -0.845101 0.463003 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 4.2687 9.3815 9.3872 9.3873 8.8193 0.4874 0.4906 0.5500 0.5678 0.5674 8.8896 0.5375 8.8620 0.5621 0.5424 0.5344 8.8368 0.5410 8.8366 0.5683 8.8451 0.5370 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 0.7313 -0.3815 -0.3872 -0.3873 -0.8193 0.5126 0.5094 0.4500 0.4322 0.4326 -0.8896 0.4625 -0.8620 0.4379 0.4576 0.4656 -0.8368 0.4590 -0.8366 0.4317 -0.8451 0.4630 3.6196 1.0329 1.0266 1.0192 1.8042 0.7610 0.7600 0.7993 0.7950 0.7940 1.6944 0.8085 1.6978 0.7900 0.8121 0.8067 1.7049 0.7938 1.6938 0.7948 1.6976 0.7946 3.6196 1.0329 1.0266 1.0192 1.8042 0.7610 0.7600 0.7993 0.7950 0.7940 1.6944 0.8085 1.6978 0.7900 0.8121 0.8067 1.7049 0.7938 1.6938 0.7948 1.6976 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9219 0.9296 0.9319 0.7378 0.5358 0.4727 0.2170 0.2812 0.7461 0.7942 0.7949 0.6700 0.6798 0.1380 0.7887 0.6470 0.1313 0.1589 0.7317 0.7956 0.7162 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 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008162911 -781.619359364577 -0.98485 1.92345 0.93860 -4.31271 4.30412 -0.00859 -9.79531 9.28489 -0.51042 1.06844 2.71575 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:.1373,.3383,.8358;1.2772,.0534,1.5807;-1.0058,.0094,1.5634;.1044,1.6747,.4593;.1935,-.4768,-.4319;.3395,-1.4772,-.3154;-.5371,-.253,-1.1638;.1148,2.5506,-1.5285;-3.0194,2.0324,-.0389;3.5765,-2.1989,1.1107;-1.513,.1899,-2.0885;-2.2698,.4655,-1.5266;.6884,-2.941,-.0418;.0182,-3.3898,.4787;-1.1352,1.0252,-2.4323;1.4919,-2.8904,.528;-3.2014,1.0938,-.1248;-2.7315,.6906,.6152;-.1832,2.5651,-2.4448;.6145,2.5287,-2.976;2.7527,-2.3774,1.5689;2.3949,-1.51,1.8019; 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 672.5307927625 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 2.018e-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:.1373,.3383,.8358;1.2772,.0534,1.5807;-1.0058,.0094,1.5634;.1044,1.6747,.4593;.1935,-.4768,-.4319;.3395,-1.4772,-.3154;-.5371,-.253,-1.1638;.1148,2.5506,-1.5285;-3.0194,2.0324,-.0389;3.5765,-2.1989,1.1107;-1.513,.1899,-2.0885;-2.2698,.4655,-1.5266;.6884,-2.941,-.0418;.0182,-3.3898,.4787;-1.1352,1.0252,-2.4323;1.4919,-2.8904,.528;-3.2014,1.0938,-.1248;-2.7315,.6906,.6152;-.1832,2.5651,-2.4448;.6145,2.5287,-2.976;2.7527,-2.3774,1.5689;2.3949,-1.51,1.8019; -781.68796863 672.53079276 -1454.21876139 -2423.78049929 969.56173790 -1558.69114112 777.00317249 2.00602931 46.000054862578 46.000054862578 92.000109725156 -49.228078187092 -4.184214856336 -53.412293043428 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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-11.9031 -11.5742 -11.3152 -10.8247 -10.7612 -10.6450 -10.5351 -10.2630 2.5996 2.9009 3.5799 3.9193 5.3633 5.5152 5.8719 6.1266 7.1166 7.9030 8.0551 8.2401 8.6299 8.8414 10.0404 10.5779 11.4636 12.9568 13.8533 14.9073 21.2927 22.2943 22.3341 22.8323 23.2259 23.5579 24.2775 24.6535 25.1660 25.7565 25.8097 26.0382 26.2617 26.5773 27.1174 27.7354 28.0061 28.5362 29.3129 29.8234 30.0339 30.5065 30.9622 31.0060 31.0922 31.7112 32.0599 32.3076 32.6290 32.9954 33.3191 33.8173 33.8761 34.5079 34.7707 34.9764 35.4528 35.9637 36.4183 36.7353 37.2465 37.5448 39.4472 40.0583 40.5612 41.1047 42.0264 44.9677 45.8853 46.2972 47.1153 47.1454 47.4593 47.6183 47.6746 47.7737 47.8926 47.9802 48.0011 48.3088 48.3758 48.4836 48.7187 48.8242 48.9350 49.0303 49.2517 49.6860 49.7382 51.6768 52.1619 52.6709 52.7601 53.3274 53.5704 54.9037 56.8767 60.0069 65.1343 65.4292 66.0880 66.9065 67.4881 68.0964 68.5019 69.4916 69.8658 72.3847 72.7408 72.9786 73.7851 74.0510 76.5645 79.9344 82.4591 88.5904 88.8668 89.0630 270.4476 687.3797 688.5402 689.7428 692.9250 694.7459 698.5256 890.4294 891.2910 899.4739 -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 0.731273 -0.381474 -0.387178 -0.387352 -0.819378 0.512599 0.509452 0.449981 0.432167 0.432647 -0.889628 0.462460 -0.861973 0.437861 0.457634 0.465637 -0.836707 0.458959 -0.836611 0.431742 -0.845087 0.462974 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 4.2687 9.3815 9.3872 9.3874 8.8194 0.4874 0.4905 0.5500 0.5678 0.5674 8.8896 0.5375 8.8620 0.5621 0.5424 0.5344 8.8367 0.5410 8.8366 0.5683 8.8451 0.5370 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 0.7313 -0.3815 -0.3872 -0.3874 -0.8194 0.5126 0.5095 0.4500 0.4322 0.4326 -0.8896 0.4625 -0.8620 0.4379 0.4576 0.4656 -0.8367 0.4590 -0.8366 0.4317 -0.8451 0.4630 3.6196 1.0329 1.0265 1.0192 1.8041 0.7610 0.7600 0.7992 0.7951 0.7940 1.6944 0.8086 1.6978 0.7900 0.8120 0.8066 1.7049 0.7938 1.6938 0.7948 1.6975 0.7946 3.6196 1.0329 1.0265 1.0192 1.8041 0.7610 0.7600 0.7992 0.7951 0.7940 1.6944 0.8086 1.6978 0.7900 0.8120 0.8066 1.7049 0.7938 1.6938 0.7948 1.6975 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9220 0.9296 0.9318 0.7377 0.5358 0.4727 0.2169 0.2812 0.7461 0.7942 0.7949 0.6701 0.6798 0.1380 0.7887 0.6470 0.1312 0.1589 0.7318 0.7956 0.7163 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 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008162316 -781.619358659568 -0.97711 1.91889 0.94179 -4.30755 4.30263 -0.00492 -9.79957 9.28786 -0.51171 1.07183 2.72438 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:.1367,.3384,.8361;1.2765,.0531,1.5812;-1.0066,.0098,1.5635;.1043,1.6747,.4593;.193,-.477,-.4315;.3385,-1.4775,-.3146;-.5378,-.2532,-1.1633;.1155,2.5494,-1.5279;-3.0202,2.0325,-.0393;3.5768,-2.1985,1.1089;-1.5128,.1901,-2.0888;-2.2696,.466,-1.527;.688,-2.9411,-.0412;.0186,-3.3899,.4803;-1.1347,1.0254,-2.4325;1.4924,-2.8905,.5274;-3.2017,1.0936,-.1252;-2.7317,.6907,.6148;-.1823,2.5654,-2.4442;.6153,2.5282,-2.9753;2.7534,-2.3769,1.5677;2.3959,-1.5096,1.8012; 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 672.5292878161 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 2.018e-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:.1367,.3384,.8361;1.2765,.0531,1.5812;-1.0066,.0098,1.5635;.1043,1.6747,.4593;.193,-.477,-.4315;.3385,-1.4775,-.3146;-.5378,-.2532,-1.1633;.1155,2.5494,-1.5279;-3.0202,2.0325,-.0393;3.5768,-2.1985,1.1089;-1.5128,.1901,-2.0888;-2.2696,.466,-1.527;.688,-2.9411,-.0412;.0186,-3.3899,.4803;-1.1347,1.0254,-2.4325;1.4924,-2.8905,.5274;-3.2017,1.0936,-.1252;-2.7317,.6907,.6148;-.1823,2.5654,-2.4442;.6153,2.5282,-2.9753;2.7534,-2.3769,1.5677;2.3959,-1.5096,1.8012; -781.68797133 672.52928782 -1454.21725914 -2423.77630956 969.55905042 -1558.69104618 777.00307485 2.00602944 46.000055766500 46.000055766500 92.000111533000 -49.228078517360 -4.184214519888 -53.412293037248 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 -681.7738 -681.7332 -681.6415 -531.2462 -530.9785 -530.9698 -530.9484 -530.7570 -530.6160 -192.3674 -35.7404 -34.5008 -34.3773 -31.6396 -31.1635 -31.0253 -30.8252 -30.6679 -30.2997 -17.8226 -17.7085 -16.9926 -16.8901 -16.7315 -16.5917 -16.3876 -15.9622 -15.3316 -15.1586 -13.7221 -13.3759 -13.0562 -12.9949 -12.7885 -12.6774 -12.5882 -12.2990 -12.1609 -11.9038 -11.5746 -11.3155 -10.8259 -10.7600 -10.6447 -10.5362 -10.2645 2.5999 2.9010 3.5797 3.9194 5.3632 5.5166 5.8710 6.1265 7.1154 7.9032 8.0539 8.2395 8.6290 8.8412 10.0384 10.5785 11.4632 12.9562 13.8522 14.9070 21.2924 22.2934 22.3340 22.8329 23.2252 23.5575 24.2774 24.6534 25.1667 25.7561 25.8103 26.0394 26.2612 26.5765 27.1186 27.7345 28.0051 28.5353 29.3114 29.8257 30.0327 30.5057 30.9621 31.0047 31.0919 31.7114 32.0589 32.3061 32.6287 32.9942 33.3186 33.8173 33.8770 34.5077 34.7702 34.9766 35.4517 35.9640 36.4172 36.7348 37.2460 37.5450 39.4517 40.0569 40.5609 41.1059 42.0237 44.9673 45.8849 46.2946 47.1158 47.1452 47.4589 47.6190 47.6756 47.7732 47.8929 47.9791 48.0002 48.3080 48.3760 48.4833 48.7186 48.8232 48.9346 49.0299 49.2554 49.6850 49.7373 51.6774 52.1601 52.6689 52.7596 53.3274 53.5700 54.9032 56.8755 60.0052 65.1416 65.4285 66.0870 66.9058 67.4893 68.0937 68.5008 69.4898 69.8654 72.3878 72.7397 72.9762 73.7841 74.0479 76.5599 79.9280 82.4576 88.5918 88.8660 89.0627 270.4464 687.3814 688.5416 689.7436 692.9223 694.7442 698.5249 890.4295 891.2905 899.4748 -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 0.731252 -0.381440 -0.387154 -0.387351 -0.819402 0.512618 0.509451 0.449967 0.432183 0.432642 -0.889601 0.462455 -0.861978 0.437872 0.457621 0.465644 -0.836740 0.458969 -0.836610 0.431710 -0.845062 0.462953 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 4.2687 9.3814 9.3872 9.3874 8.8194 0.4874 0.4905 0.5500 0.5678 0.5674 8.8896 0.5375 8.8620 0.5621 0.5424 0.5344 8.8367 0.5410 8.8366 0.5683 8.8451 0.5370 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 0.7313 -0.3814 -0.3872 -0.3874 -0.8194 0.5126 0.5095 0.4500 0.4322 0.4326 -0.8896 0.4625 -0.8620 0.4379 0.4576 0.4656 -0.8367 0.4590 -0.8366 0.4317 -0.8451 0.4630 3.6197 1.0330 1.0266 1.0192 1.8041 0.7610 0.7600 0.7993 0.7951 0.7940 1.6944 0.8086 1.6978 0.7900 0.8120 0.8066 1.7049 0.7938 1.6938 0.7948 1.6975 0.7946 3.6197 1.0330 1.0266 1.0192 1.8041 0.7610 0.7600 0.7993 0.7951 0.7940 1.6944 0.8086 1.6978 0.7900 0.8120 0.8066 1.7049 0.7938 1.6938 0.7948 1.6975 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9221 0.9296 0.9318 0.7377 0.5358 0.4727 0.2169 0.2812 0.7461 0.7942 0.7949 0.6701 0.6798 0.1380 0.7887 0.6471 0.1312 0.1588 0.7317 0.7956 0.7164 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 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008162336 -781.619354924972 -0.97232 1.91479 0.94247 -4.30857 4.30193 -0.00664 -9.80087 9.28988 -0.51099 1.07210 2.72506 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:.1354,.3379,.8368;1.2749,.0527,1.5821;-1.0082,.0093,1.5638;.1028,1.6743,.4601;.1919,-.4775,-.4308;.3373,-1.4779,-.3137;-.5387,-.2536,-1.1628;.1159,2.5496,-1.5269;-3.0204,2.033,-.0395;3.5779,-2.1974,1.1044;-1.5124,.1904,-2.0893;-2.2692,.4667,-1.5278;.6872,-2.9414,-.0395;.0186,-3.3896,.4835;-1.1338,1.0253,-2.4331;1.4925,-2.8905,.5278;-3.202,1.0943,-.1266;-2.7339,.6906,.6143;-.1804,2.5646,-2.4438;.6182,2.5269,-2.9735;2.7556,-2.3759,1.5652;2.3982,-1.5086,1.7989; 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 672.5234794642 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 2.018e-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:.1354,.3379,.8368;1.2749,.0527,1.5821;-1.0082,.0093,1.5638;.1028,1.6743,.4601;.1919,-.4775,-.4308;.3373,-1.4779,-.3137;-.5387,-.2536,-1.1628;.1159,2.5496,-1.5269;-3.0204,2.033,-.0395;3.5779,-2.1974,1.1044;-1.5124,.1904,-2.0893;-2.2692,.4667,-1.5278;.6872,-2.9414,-.0395;.0186,-3.3896,.4835;-1.1338,1.0253,-2.4331;1.4925,-2.8905,.5278;-3.202,1.0943,-.1266;-2.7339,.6906,.6143;-.1804,2.5646,-2.4438;.6182,2.5269,-2.9735;2.7556,-2.3759,1.5652;2.3982,-1.5086,1.7989; -781.68796090 672.52347946 -1454.21144036 -2423.76737701 969.55593665 -1558.69116050 777.00319960 2.00602927 46.000055691380 46.000055691380 92.000111382761 -49.228071032692 -4.184207784084 -53.412278816776 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 -681.7733 -681.7300 -681.6406 -531.2445 -530.9818 -530.9709 -530.9480 -530.7552 -530.6137 -192.3654 -35.7390 -34.4995 -34.3758 -31.6382 -31.1633 -31.0253 -30.8247 -30.6678 -30.2980 -17.8209 -17.7072 -16.9926 -16.8898 -16.7316 -16.5909 -16.3868 -15.9611 -15.3304 -15.1574 -13.7214 -13.3754 -13.0551 -12.9941 -12.7879 -12.6765 -12.5876 -12.2980 -12.1596 -11.9029 -11.5733 -11.3139 -10.8257 -10.7601 -10.6447 -10.5354 -10.2631 2.6008 2.9009 3.5795 3.9192 5.3642 5.5163 5.8713 6.1256 7.1157 7.9022 8.0533 8.2397 8.6303 8.8419 10.0394 10.5790 11.4640 12.9569 13.8525 14.9082 21.2931 22.2936 22.3354 22.8326 23.2257 23.5576 24.2788 24.6544 25.1657 25.7564 25.8107 26.0400 26.2618 26.5769 27.1194 27.7341 28.0061 28.5358 29.3119 29.8262 30.0335 30.5057 30.9598 31.0049 31.0906 31.7107 32.0589 32.3061 32.6289 32.9968 33.3195 33.8174 33.8789 34.5075 34.7718 34.9792 35.4523 35.9649 36.4172 36.7359 37.2470 37.5460 39.4536 40.0518 40.5606 41.1020 42.0222 44.9692 45.8858 46.2943 47.1167 47.1450 47.4590 47.6194 47.6760 47.7735 47.8936 47.9803 48.0006 48.3080 48.3770 48.4838 48.7195 48.8251 48.9349 49.0296 49.2542 49.6856 49.7371 51.6748 52.1598 52.6681 52.7615 53.3275 53.5702 54.9042 56.8810 60.0053 65.1396 65.4256 66.0854 66.9059 67.4917 68.0931 68.5028 69.4920 69.8679 72.3874 72.7383 72.9728 73.7807 74.0499 76.5595 79.9269 82.4586 88.5931 88.8666 89.0631 270.4483 687.3801 688.5371 689.7393 692.9199 694.7432 698.5265 890.4311 891.2921 899.4769 -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 0.731224 -0.381422 -0.387175 -0.387380 -0.819417 0.512608 0.509457 0.449968 0.432206 0.432644 -0.889608 0.462475 -0.861965 0.437888 0.457631 0.465626 -0.836698 0.458951 -0.836635 0.431724 -0.845033 0.462931 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 4.2688 9.3814 9.3872 9.3874 8.8194 0.4874 0.4905 0.5500 0.5678 0.5674 8.8896 0.5375 8.8620 0.5621 0.5424 0.5344 8.8367 0.5410 8.8366 0.5683 8.8450 0.5371 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 0.7312 -0.3814 -0.3872 -0.3874 -0.8194 0.5126 0.5095 0.4500 0.4322 0.4326 -0.8896 0.4625 -0.8620 0.4379 0.4576 0.4656 -0.8367 0.4590 -0.8366 0.4317 -0.8450 0.4629 3.6197 1.0330 1.0265 1.0191 1.8041 0.7610 0.7600 0.7993 0.7950 0.7940 1.6944 0.8085 1.6978 0.7899 0.8120 0.8066 1.7049 0.7938 1.6937 0.7948 1.6976 0.7946 3.6197 1.0330 1.0265 1.0191 1.8041 0.7610 0.7600 0.7993 0.7950 0.7940 1.6944 0.8085 1.6978 0.7899 0.8120 0.8066 1.7049 0.7938 1.6937 0.7948 1.6976 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9222 0.9297 0.9318 0.7376 0.5359 0.4727 0.2169 0.2813 0.7461 0.7942 0.7949 0.6700 0.6798 0.1380 0.7887 0.6471 0.1312 0.1588 0.7318 0.7956 0.7165 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 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008161875 -781.619355836769 -0.96113 1.90364 0.94252 -4.30470 4.29889 -0.00581 -9.80545 9.29531 -0.51014 1.07173 2.72413 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:.1354,.3379,.8368;1.2749,.0527,1.5821;-1.0082,.0093,1.5638;.1028,1.6743,.4601;.1919,-.4775,-.4308;.3373,-1.4779,-.3137;-.5387,-.2536,-1.1628;.1159,2.5496,-1.5269;-3.0204,2.033,-.0395;3.5779,-2.1974,1.1044;-1.5124,.1904,-2.0893;-2.2692,.4667,-1.5278;.6872,-2.9414,-.0395;.0186,-3.3896,.4835;-1.1338,1.0253,-2.4331;1.4925,-2.8905,.5278;-3.202,1.0943,-.1266;-2.7339,.6906,.6143;-.1804,2.5646,-2.4438;.6182,2.5269,-2.9735;2.7556,-2.3759,1.5652;2.3982,-1.5086,1.7989; 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 672.5234794642 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 2.018e-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 0.008 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:.1354,.3379,.8368;1.2749,.0527,1.5821;-1.0082,.0093,1.5638;.1028,1.6743,.4601;.1919,-.4775,-.4308;.3373,-1.4779,-.3137;-.5387,-.2536,-1.1628;.1159,2.5496,-1.5269;-3.0204,2.033,-.0395;3.5779,-2.1974,1.1044;-1.5124,.1904,-2.0893;-2.2692,.4667,-1.5278;.6872,-2.9414,-.0395;.0186,-3.3896,.4835;-1.1338,1.0253,-2.4331;1.4925,-2.8905,.5278;-3.202,1.0943,-.1266;-2.7339,.6906,.6143;-.1804,2.5646,-2.4438;.6182,2.5269,-2.9735;2.7556,-2.3759,1.5652;2.3982,-1.5086,1.7989; -781.68794917 672.52347946 -1454.21142864 -2423.76718288 969.55575424 -1558.69089964 777.00295046 2.00602958 46.000055691208 46.000055691208 92.000111382416 -49.228094492028 -4.184208883791 -53.412303375819 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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-11.9029 -11.5734 -11.3139 -10.8255 -10.7594 -10.6442 -10.5354 -10.2634 2.6007 2.9011 3.5794 3.9192 5.3643 5.5164 5.8713 6.1257 7.1157 7.9025 8.0538 8.2396 8.6300 8.8420 10.0393 10.5789 11.4638 12.9568 13.8524 14.9080 21.2930 22.2939 22.3351 22.8326 23.2258 23.5578 24.2787 24.6548 25.1658 25.7565 25.8110 26.0404 26.2618 26.5770 27.1198 27.7340 28.0063 28.5356 29.3119 29.8266 30.0336 30.5060 30.9600 31.0050 31.0909 31.7110 32.0593 32.3063 32.6291 32.9968 33.3196 33.8175 33.8788 34.5076 34.7717 34.9792 35.4523 35.9648 36.4172 36.7359 37.2470 37.5461 39.4536 40.0520 40.5606 41.1019 42.0223 44.9692 45.8858 46.2943 47.1168 47.1450 47.4592 47.6199 47.6767 47.7739 47.8938 47.9800 48.0009 48.3081 48.3771 48.4839 48.7197 48.8250 48.9348 49.0298 49.2548 49.6856 49.7373 51.6751 52.1598 52.6683 52.7617 53.3273 53.5703 54.9043 56.8809 60.0052 65.1403 65.4254 66.0858 66.9058 67.4916 68.0935 68.5025 69.4917 69.8678 72.3878 72.7384 72.9732 73.7812 74.0495 76.5595 79.9267 82.4584 88.5931 88.8665 89.0630 270.4481 687.3813 688.5385 689.7401 692.9205 694.7434 698.5262 890.4307 891.2920 899.4766 -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 0.731210 -0.381407 -0.387171 -0.387395 -0.819424 0.512608 0.509461 0.449975 0.432206 0.432641 -0.889609 0.462475 -0.861968 0.437879 0.457645 0.465646 -0.836693 0.458951 -0.836624 0.431700 -0.845014 0.462907 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 4.2688 9.3814 9.3872 9.3874 8.8194 0.4874 0.4905 0.5500 0.5678 0.5674 8.8896 0.5375 8.8620 0.5621 0.5424 0.5344 8.8367 0.5410 8.8366 0.5683 8.8450 0.5371 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 0.7312 -0.3814 -0.3872 -0.3874 -0.8194 0.5126 0.5095 0.4500 0.4322 0.4326 -0.8896 0.4625 -0.8620 0.4379 0.4576 0.4656 -0.8367 0.4590 -0.8366 0.4317 -0.8450 0.4629 3.6197 1.0330 1.0265 1.0191 1.8041 0.7610 0.7600 0.7993 0.7950 0.7940 1.6944 0.8085 1.6978 0.7900 0.8120 0.8066 1.7049 0.7938 1.6937 0.7948 1.6976 0.7947 3.6197 1.0330 1.0265 1.0191 1.8041 0.7610 0.7600 0.7993 0.7950 0.7940 1.6944 0.8085 1.6978 0.7900 0.8120 0.8066 1.7049 0.7938 1.6937 0.7948 1.6976 0.7947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9223 0.9297 0.9317 0.7376 0.5359 0.4727 0.2168 0.2813 0.7461 0.7941 0.7949 0.6701 0.6798 0.1380 0.7887 0.6471 0.1312 0.1587 0.7318 0.7956 0.7165 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 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008161875 -781.619344112812 -0.96113 1.90365 0.94253 -4.30470 4.29881 -0.00588 -9.80545 9.29527 -0.51019 1.07177 2.72422