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:1.0305,.5021,.3909;2.0457,-.0313,1.1407;-.123,.7003,1.1581;1.3978,1.6993,-.2205;.723,-.504,-.7159;.3177,-1.4211,-.3516;.0862,-.1679,-1.4023;-1.1946,3.3379,-1.1103;-2.4497,-.5838,-1.014;1.2712,-1.956,2.7053;-1.1897,.4033,-2.3222;-1.0949,1.3816,-2.1908;-.3959,-2.5177,.1677;-1.3236,-2.2105,.0918;-1.1374,.2388,-3.2661;-.1926,-2.5344,1.1281;-2.69,-1.0139,-.1824;-2.5266,-.344,.4862;-.6203,2.9084,-1.7484;.1933,2.711,-1.2599;.3178,-2.0564,2.7788;.002,-1.1506,2.8438; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 687.6979721389 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 2.086e-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:1.0305,.5021,.3909;2.0457,-.0313,1.1407;-.123,.7003,1.1581;1.3978,1.6993,-.2205;.723,-.504,-.7159;.3177,-1.4211,-.3516;.0862,-.1679,-1.4023;-1.1946,3.3379,-1.1103;-2.4497,-.5838,-1.014;1.2712,-1.956,2.7053;-1.1897,.4033,-2.3222;-1.0949,1.3816,-2.1908;-.3959,-2.5177,.1677;-1.3236,-2.2105,.0918;-1.1374,.2388,-3.2661;-.1926,-2.5344,1.1281;-2.69,-1.0139,-.1824;-2.5266,-.344,.4862;-.6203,2.9084,-1.7484;.1933,2.711,-1.2599;.3178,-2.0564,2.7788;.002,-1.1506,2.8438; -781.68950673 687.69797214 -1469.38747887 -2453.69790291 984.31042404 -1558.67379040 776.98428367 2.00605575 46.000053500557 46.000053500557 92.000107001113 -49.223497609861 -4.184227462501 -53.407725072362 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 -681.9066 -681.7711 -681.5524 -531.5308 -531.4499 -531.2761 -530.9356 -530.7714 -530.7119 -192.4151 -35.7950 -34.5536 -34.4132 -31.8951 -31.5006 -31.0587 -30.9939 -30.8188 -30.4074 -17.8792 -17.6795 -17.3871 -17.0303 -16.6448 -16.6130 -16.5318 -16.0706 -15.4100 -15.1372 -14.1893 -13.5553 -13.3284 -12.9490 -12.9269 -12.7205 -12.6728 -12.5030 -12.0609 -12.0076 -11.6080 -11.5440 -11.2310 -11.0271 -10.7453 -10.5568 -10.3112 2.1192 2.9927 3.4618 3.9135 5.1926 5.4967 5.8387 6.4702 6.7462 7.4594 8.0128 8.2614 8.4659 8.7636 9.1555 10.2678 10.8936 13.0476 13.9126 14.9952 21.6569 21.8583 22.4221 22.6786 23.4816 23.6438 23.9199 24.4057 24.6662 24.9873 25.7238 26.2764 26.6977 27.0271 27.1558 27.7485 28.2018 28.5842 29.3347 29.9534 30.0480 30.2443 30.4463 30.9398 31.2061 31.3832 32.0647 32.2108 32.9060 33.1563 33.2809 33.9852 34.0905 34.5357 34.7986 34.9314 36.2119 36.3000 36.6139 36.7944 36.9213 37.2265 37.9493 38.4623 40.1612 40.6915 41.5788 45.0443 45.5892 45.8578 46.5571 46.9391 47.0978 47.3564 47.4267 47.6585 47.7164 47.8842 48.0282 48.0627 48.1811 48.2632 48.4671 48.6367 48.7937 48.9506 49.0442 49.4073 50.8537 51.0584 51.6469 52.4579 53.1979 53.4172 54.0232 55.8415 57.3577 59.3225 64.8248 65.2466 66.2655 67.0731 67.6805 68.3665 68.7433 68.8156 69.7994 72.2909 72.4379 72.8003 73.4165 74.1957 74.5095 79.0782 81.9467 88.1427 88.9402 89.3796 270.0599 686.7791 688.3958 689.9849 692.9678 694.2413 697.9427 890.5852 891.7068 899.8327 -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 0.727608 -0.361890 -0.406043 -0.385347 -0.798854 0.510812 0.492461 0.437057 0.444243 0.445891 -0.882480 0.472219 -0.890217 0.457037 0.443836 0.463129 -0.843127 0.428979 -0.849304 0.471488 -0.823117 0.445618 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 4.2724 9.3619 9.4060 9.3853 8.7989 0.4892 0.5075 0.5629 0.5558 0.5541 8.8825 0.5278 8.8902 0.5430 0.5562 0.5369 8.8431 0.5710 8.8493 0.5285 8.8231 0.5544 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 0.7276 -0.3619 -0.4060 -0.3853 -0.7989 0.5108 0.4925 0.4371 0.4442 0.4459 -0.8825 0.4722 -0.8902 0.4570 0.4438 0.4631 -0.8431 0.4290 -0.8493 0.4715 -0.8231 0.4456 3.6264 1.0497 0.9955 1.0320 1.8376 0.7571 0.7821 0.7905 0.8107 0.7886 1.6921 0.8009 1.6929 0.8131 0.7861 0.8092 1.6900 0.8027 1.7031 0.7900 1.7245 0.7925 3.6264 1.0497 0.9955 1.0320 1.8376 0.7571 0.7821 0.7905 0.8107 0.7886 1.6921 0.8009 1.6929 0.8131 0.7861 0.8092 1.6900 0.8027 1.7031 0.7900 1.7245 0.7925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.9233 0.9057 0.7067 0.4719 0.6005 0.2822 0.1729 0.7913 0.7374 0.7762 0.6250 0.7832 0.1738 0.6789 0.6671 0.1326 0.1405 0.7900 0.6996 0.7698 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 15 20 16 17 18 19 20 21 -0.008761343 -781.620335872289 -11.66047 10.57671 -1.08376 -5.29021 6.08587 0.79566 -5.73917 5.02246 -0.71671 1.52358 3.87262 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:1.0293,.5013,.3912;2.0446,-.032,1.141;-.1242,.6986,1.1582;1.3968,1.6993,-.2186;.7229,-.5042,-.7162;.3176,-1.4211,-.3511;.0856,-.1687,-1.4026;-1.194,3.3422,-1.1131;-2.45,-.5845,-1.0131;1.2717,-1.953,2.7031;-1.1899,.4029,-2.3222;-1.0936,1.3815,-2.1925;-.3963,-2.5177,.1668;-1.3238,-2.2096,.0933;-1.1371,.2371,-3.2662;-.1905,-2.5357,1.1268;-2.691,-1.0136,-.1811;-2.5244,-.3446,.4877;-.6192,2.9081,-1.7473;.1936,2.7108,-1.2572;.3186,-2.0558,2.7775;0,-1.1504,2.8426; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 687.7756594219 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 2.084e-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:1.0293,.5013,.3912;2.0446,-.032,1.141;-.1242,.6986,1.1582;1.3968,1.6993,-.2186;.7229,-.5042,-.7162;.3176,-1.4211,-.3511;.0856,-.1687,-1.4026;-1.194,3.3422,-1.1131;-2.45,-.5845,-1.0131;1.2717,-1.953,2.7031;-1.1899,.4029,-2.3222;-1.0936,1.3815,-2.1925;-.3963,-2.5177,.1668;-1.3238,-2.2096,.0933;-1.1371,.2371,-3.2662;-.1905,-2.5357,1.1268;-2.691,-1.0136,-.1811;-2.5244,-.3446,.4877;-.6192,2.9081,-1.7473;.1936,2.7108,-1.2572;.3186,-2.0558,2.7775;0,-1.1504,2.8426; -781.68954756 687.77565942 -1469.46520699 -2453.85401187 984.38880489 -1558.67152190 776.98197434 2.00605879 46.000052723109 46.000052723109 92.000105446218 -49.223199167448 -4.184228370958 -53.407427538406 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 -681.9056 -681.7751 -681.5523 -531.5325 -531.4538 -531.2720 -530.9352 -530.7717 -530.7134 -192.4150 -35.7972 -34.5544 -34.4156 -31.8957 -31.4970 -31.0554 -30.9906 -30.8168 -30.4070 -17.8812 -17.6772 -17.3869 -17.0306 -16.6449 -16.6108 -16.5325 -16.0729 -15.4118 -15.1380 -14.1893 -13.5546 -13.3284 -12.9501 -12.9247 -12.7195 -12.6708 -12.5037 -12.0610 -12.0076 -11.6090 -11.5462 -11.2308 -11.0251 -10.7449 -10.5558 -10.3124 2.1188 2.9916 3.4615 3.9142 5.1900 5.5000 5.8397 6.4681 6.7460 7.4617 8.0126 8.2573 8.4632 8.7654 9.1532 10.2695 10.8960 13.0503 13.9114 14.9977 21.6553 21.8583 22.4339 22.6792 23.4822 23.6432 23.9210 24.4068 24.6677 24.9848 25.7187 26.2718 26.6966 27.0167 27.1536 27.7430 28.1996 28.5843 29.3356 29.9503 30.0432 30.2416 30.4469 30.9371 31.1991 31.3858 32.0617 32.2056 32.9076 33.1551 33.2798 33.9868 34.0922 34.5369 34.7928 34.9284 36.2186 36.3077 36.6197 36.8071 36.9279 37.2326 37.9595 38.4739 40.1628 40.6853 41.5734 45.0393 45.5942 45.8649 46.5555 46.9397 47.0997 47.3607 47.4281 47.6606 47.7217 47.8837 48.0276 48.0642 48.1841 48.2633 48.4679 48.6384 48.7990 48.9537 49.0518 49.4157 50.8492 51.0591 51.6432 52.4539 53.2013 53.4149 54.0240 55.8368 57.3652 59.3313 64.8178 65.2408 66.2821 67.0791 67.6800 68.3599 68.7398 68.8100 69.7988 72.2840 72.4322 72.8054 73.4122 74.1919 74.4933 79.0795 81.9545 88.1476 88.9471 89.3782 270.0646 686.7803 688.3955 689.9856 692.9594 694.2381 697.9504 890.5868 891.7101 899.8356 -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 0.727393 -0.361907 -0.405911 -0.385293 -0.798782 0.510788 0.492429 0.437119 0.444258 0.445966 -0.882412 0.472351 -0.890164 0.456955 0.443789 0.463151 -0.843050 0.429010 -0.849664 0.471594 -0.823190 0.445569 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 4.2726 9.3619 9.4059 9.3853 8.7988 0.4892 0.5076 0.5629 0.5557 0.5540 8.8824 0.5276 8.8902 0.5430 0.5562 0.5368 8.8430 0.5710 8.8497 0.5284 8.8232 0.5544 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 0.7274 -0.3619 -0.4059 -0.3853 -0.7988 0.5108 0.4924 0.4371 0.4443 0.4460 -0.8824 0.4724 -0.8902 0.4570 0.4438 0.4632 -0.8430 0.4290 -0.8497 0.4716 -0.8232 0.4456 3.6266 1.0496 0.9958 1.0321 1.8377 0.7570 0.7821 0.7905 0.8106 0.7886 1.6922 0.8007 1.6930 0.8132 0.7862 0.8092 1.6902 0.8028 1.7026 0.7900 1.7244 0.7926 3.6266 1.0496 0.9958 1.0321 1.8377 0.7570 0.7821 0.7905 0.8106 0.7886 1.6922 0.8007 1.6930 0.8132 0.7862 0.8092 1.6902 0.8028 1.7026 0.7900 1.7244 0.7926 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9991 0.9233 0.9056 0.7070 0.4717 0.6004 0.2824 0.1731 0.7912 0.7375 0.7760 0.6250 0.7832 0.1736 0.6788 0.6670 0.1329 0.1405 0.7899 0.6994 0.7698 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 15 20 16 17 18 19 20 21 -0.008763329 -781.620329217875 -11.64997 10.56877 -1.08120 -5.28209 6.08061 0.79852 -5.74551 5.02618 -0.71933 1.52448 3.87493 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:1.0277,.4998,.3922;2.043,-.034,1.1416;-.1263,.6947,1.1588;1.3951,1.6994,-.2146;.7229,-.504,-.7169;.3172,-1.4214,-.3526;.0852,-.1685,-1.4031;-1.193,3.3483,-1.1197;-2.4521,-.5848,-1.0108;1.2733,-1.9471,2.6996;-1.1894,.4017,-2.3225;-1.0951,1.3806,-2.1914;-.3956,-2.5177,.1665;-1.3236,-2.2109,.0914;-1.1356,.2375,-3.267;-.1907,-2.5351,1.1268;-2.6897,-1.0137,-.1778;-2.5219,-.344,.4902;-.6164,2.9072,-1.7475;.1937,2.7089,-1.2532;.3208,-2.0549,2.7758;-.0026,-1.1509,2.8411; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 687.9524152961 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 2.083e-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 0.018 sec Total time needed 0.028 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:1.0277,.4998,.3922;2.043,-.034,1.1416;-.1263,.6947,1.1588;1.3951,1.6994,-.2146;.7229,-.504,-.7169;.3172,-1.4214,-.3526;.0852,-.1685,-1.4031;-1.193,3.3483,-1.1197;-2.4521,-.5848,-1.0108;1.2733,-1.9471,2.6996;-1.1894,.4017,-2.3225;-1.0951,1.3806,-2.1914;-.3956,-2.5177,.1665;-1.3236,-2.2109,.0914;-1.1356,.2375,-3.267;-.1907,-2.5351,1.1268;-2.6897,-1.0137,-.1778;-2.5219,-.344,.4902;-.6164,2.9072,-1.7475;.1937,2.7089,-1.2532;.3208,-2.0549,2.7758;-.0026,-1.1509,2.8411; -781.68962759 687.95241530 -1469.64204288 -2454.21195910 984.56991621 -1558.66956616 776.97993857 2.00606153 46.000050100728 46.000050100728 92.000100201455 -49.222982861359 -4.184266552070 -53.407249413429 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 -681.9058 -681.7772 -681.5515 -531.5300 -531.4551 -531.2683 -530.9300 -530.7727 -530.7103 -192.4145 -35.7985 -34.5549 -34.4169 -31.8934 -31.4923 -31.0512 -30.9859 -30.8157 -30.4034 -17.8821 -17.6733 -17.3853 -17.0334 -16.6448 -16.6055 -16.5315 -16.0738 -15.4126 -15.1378 -14.1886 -13.5527 -13.3269 -12.9504 -12.9222 -12.7171 -12.6684 -12.5041 -12.0587 -12.0063 -11.6094 -11.5460 -11.2299 -11.0228 -10.7421 -10.5538 -10.3090 2.1197 2.9961 3.4616 3.9173 5.1913 5.5068 5.8434 6.4617 6.7520 7.4646 8.0102 8.2550 8.4663 8.7685 9.1608 10.2708 10.9013 13.0534 13.9134 14.9989 21.6595 21.8589 22.4439 22.6803 23.4792 23.6453 23.9245 24.4064 24.6642 24.9842 25.7112 26.2727 26.6948 26.9977 27.1539 27.7367 28.1973 28.5817 29.3413 29.9449 30.0420 30.2441 30.4488 30.9374 31.1991 31.3871 32.0609 32.2107 32.9104 33.1573 33.2781 33.9972 34.0996 34.5399 34.8000 34.9258 36.2160 36.3146 36.6317 36.8295 36.9207 37.2369 37.9789 38.4932 40.1641 40.6842 41.5713 45.0376 45.5971 45.8716 46.5599 46.9394 47.1023 47.3667 47.4302 47.6625 47.7244 47.8831 48.0325 48.0700 48.1850 48.2624 48.4701 48.6395 48.8030 48.9635 49.0610 49.4258 50.8511 51.0609 51.6378 52.4498 53.2130 53.4175 54.0161 55.8308 57.3759 59.3425 64.8186 65.2264 66.3138 67.0869 67.6800 68.3451 68.7402 68.8072 69.8013 72.2757 72.4305 72.8111 73.4313 74.1943 74.4760 79.0799 81.9691 88.1561 88.9527 89.3772 270.0706 686.7869 688.4042 689.9774 692.9519 694.2373 697.9591 890.5889 891.7123 899.8390 -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 0.727335 -0.361966 -0.405790 -0.385240 -0.798747 0.510802 0.492458 0.437072 0.444177 0.446120 -0.882284 0.472277 -0.890248 0.457062 0.443813 0.463213 -0.843029 0.429138 -0.850117 0.471770 -0.823249 0.445433 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 4.2727 9.3620 9.4058 9.3852 8.7987 0.4892 0.5075 0.5629 0.5558 0.5539 8.8823 0.5277 8.8902 0.5429 0.5562 0.5368 8.8430 0.5709 8.8501 0.5282 8.8232 0.5546 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 0.7273 -0.3620 -0.4058 -0.3852 -0.7987 0.5108 0.4925 0.4371 0.4442 0.4461 -0.8823 0.4723 -0.8902 0.4571 0.4438 0.4632 -0.8430 0.4291 -0.8501 0.4718 -0.8232 0.4454 3.6266 1.0496 0.9960 1.0322 1.8378 0.7570 0.7821 0.7906 0.8106 0.7886 1.6923 0.8008 1.6929 0.8131 0.7861 0.8092 1.6902 0.8028 1.7019 0.7899 1.7245 0.7927 3.6266 1.0496 0.9960 1.0322 1.8378 0.7570 0.7821 0.7906 0.8106 0.7886 1.6923 0.8008 1.6929 0.8131 0.7861 0.8092 1.6902 0.8028 1.7019 0.7899 1.7245 0.7927 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9987 0.9231 0.9054 0.7074 0.4716 0.6001 0.2825 0.1733 0.7913 0.7378 0.7756 0.6253 0.7832 0.1734 0.6787 0.6667 0.1327 0.1407 0.7897 0.6989 0.7698 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 15 20 16 17 18 19 20 21 -0.008767374 -781.620329697451 -11.64368 10.55268 -1.09100 -5.26157 6.06881 0.80725 -5.76190 5.03568 -0.72621 1.53926 3.91249 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:1.0277,.4998,.3922;2.043,-.034,1.1416;-.1263,.6947,1.1588;1.3951,1.6994,-.2146;.7229,-.504,-.7169;.3172,-1.4214,-.3526;.0852,-.1685,-1.4031;-1.193,3.3483,-1.1197;-2.4521,-.5848,-1.0108;1.2733,-1.9471,2.6996;-1.1894,.4017,-2.3225;-1.0951,1.3806,-2.1914;-.3956,-2.5177,.1665;-1.3236,-2.2109,.0914;-1.1356,.2375,-3.267;-.1907,-2.5351,1.1268;-2.6897,-1.0137,-.1778;-2.5219,-.344,.4902;-.6164,2.9072,-1.7475;.1937,2.7089,-1.2532;.3208,-2.0549,2.7758;-.0026,-1.1509,2.8411; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 687.9524152961 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 2.083e-02 Time for diagonalization 0.008 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:1.0277,.4998,.3922;2.043,-.034,1.1416;-.1263,.6947,1.1588;1.3951,1.6994,-.2146;.7229,-.504,-.7169;.3172,-1.4214,-.3526;.0852,-.1685,-1.4031;-1.193,3.3483,-1.1197;-2.4521,-.5848,-1.0108;1.2733,-1.9471,2.6996;-1.1894,.4017,-2.3225;-1.0951,1.3806,-2.1914;-.3956,-2.5177,.1665;-1.3236,-2.2109,.0914;-1.1356,.2375,-3.267;-.1907,-2.5351,1.1268;-2.6897,-1.0137,-.1778;-2.5219,-.344,.4902;-.6164,2.9072,-1.7475;.1937,2.7089,-1.2532;.3208,-2.0549,2.7758;-.0026,-1.1509,2.8411; -781.68962532 687.95241530 -1469.64204062 -2454.21165063 984.56961002 -1558.66943343 776.97980811 2.00606170 46.000050100046 46.000050100046 92.000100200093 -49.222978433297 -4.184266270411 -53.407244703708 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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