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:.8287,.2962,.2422;1.5364,-.7191,.8624;-.0576,.887,1.1571;1.6729,1.2658,-.2831;.0518,-.3147,-.8946;-.5937,-1.1105,-.6148;-.41,.3403,-1.5182;-.1919,3.8683,-.5884;.55,-3.645,1.9653;-1.4487,-.1446,2.0354;-1.0648,1.4216,-2.4119;-.8219,1.3377,-3.3364;-1.3892,-2.1551,-.1075;-.754,-2.8196,.2378;-.6784,2.2739,-2.1011;-1.8253,-1.7771,.6865;.6822,-3.5421,1.0209;1.2733,-2.7856,.9335;.2561,3.5007,-1.3534;.9572,2.9455,-.9859;-2.1758,-.7763,2.1159;-2.9761,-.2546,2.0316; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 676.0067943891 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 1.999e-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:.8287,.2962,.2422;1.5364,-.7191,.8624;-.0576,.887,1.1571;1.6729,1.2658,-.2831;.0518,-.3147,-.8946;-.5937,-1.1105,-.6148;-.41,.3403,-1.5182;-.1919,3.8683,-.5884;.55,-3.645,1.9653;-1.4487,-.1446,2.0354;-1.0648,1.4216,-2.4119;-.8219,1.3377,-3.3364;-1.3892,-2.1551,-.1075;-.754,-2.8196,.2378;-.6784,2.2739,-2.1011;-1.8253,-1.7771,.6865;.6822,-3.5421,1.0209;1.2733,-2.7856,.9335;.2561,3.5007,-1.3534;.9572,2.9455,-.9859;-2.1758,-.7763,2.1159;-2.9761,-.2546,2.0316; -781.69008575 676.00679439 -1457.69688014 -2430.73925623 973.04237609 -1558.69723593 777.00715018 2.00602689 45.999947329463 45.999947329463 91.999894658927 -49.229143471235 -4.185155396850 -53.414298868085 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 -681.8217 -681.7846 -681.7028 -531.2460 -530.9855 -530.9251 -530.8404 -530.7584 -530.5636 -192.4036 -35.7927 -34.5192 -34.4662 -31.6209 -31.1480 -30.9443 -30.8084 -30.6628 -30.2501 -17.8251 -17.6499 -16.9621 -16.8099 -16.7049 -16.6789 -16.3489 -15.9990 -15.3961 -15.1397 -13.7887 -13.4660 -13.1434 -12.8705 -12.8012 -12.6676 -12.5542 -12.3663 -12.1011 -11.8942 -11.6202 -11.3117 -10.8611 -10.6969 -10.6054 -10.5019 -10.2609 2.6881 2.9883 3.5707 3.9172 5.2922 5.9106 5.9957 6.0761 7.1749 7.9203 8.1886 8.4330 8.7370 8.8135 10.0744 10.5455 11.4370 12.8452 14.0534 14.7851 21.4766 22.1431 22.4370 23.0964 23.5830 24.0240 24.0530 24.8134 25.1551 25.4226 25.7925 26.2259 26.2793 26.5146 26.8151 27.5386 27.9729 28.6662 29.4894 29.8831 30.0521 30.7061 30.7977 31.2275 31.2945 31.8611 32.0084 32.1590 32.7467 33.0632 33.6107 33.8148 34.0082 34.1627 34.6497 34.7979 35.2629 36.0371 36.4026 36.9121 37.3777 37.4756 39.2982 40.4069 40.8107 41.2231 42.1490 44.9537 45.8973 46.2070 47.0755 47.3382 47.5806 47.6135 47.7505 47.7744 47.8655 48.0539 48.0803 48.2315 48.4476 48.5244 48.7362 48.8198 48.8704 49.2224 49.4009 49.5066 49.8402 51.5869 52.1335 52.6895 52.9285 53.5739 53.8434 55.4160 56.4953 60.0610 65.3535 65.8918 66.2119 66.9434 67.2729 68.3027 68.6998 69.4294 70.1443 72.6409 72.7874 73.2302 74.1539 74.3309 76.3378 80.0018 82.6603 88.3610 88.9180 89.2954 270.4006 687.5149 688.7784 690.1616 693.2141 695.0361 698.4650 890.3173 891.4243 899.3686 -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 0.738969 -0.376701 -0.399801 -0.380241 -0.811795 0.512405 0.509638 0.435187 0.429996 0.460233 -0.865408 0.435588 -0.895175 0.463511 0.464742 0.456816 -0.835287 0.454749 -0.843158 0.465282 -0.848713 0.429163 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 4.2610 9.3767 9.3998 9.3802 8.8118 0.4876 0.4904 0.5648 0.5700 0.5398 8.8654 0.5644 8.8952 0.5365 0.5353 0.5432 8.8353 0.5453 8.8432 0.5347 8.8487 0.5708 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 0.7390 -0.3767 -0.3998 -0.3802 -0.8118 0.5124 0.5096 0.4352 0.4300 0.4602 -0.8654 0.4356 -0.8952 0.4635 0.4647 0.4568 -0.8353 0.4547 -0.8432 0.4653 -0.8487 0.4292 3.6042 1.0367 1.0131 1.0343 1.8164 0.7556 0.7651 0.7919 0.7960 0.7971 1.6895 0.7918 1.6861 0.8080 0.8076 0.8151 1.7010 0.7962 1.7053 0.7926 1.6857 0.7970 3.6042 1.0367 1.0131 1.0343 1.8164 0.7556 0.7651 0.7919 0.7960 0.7971 1.6895 0.7918 1.6861 0.8080 0.8076 0.8151 1.7010 0.7962 1.7053 0.7926 1.6857 0.7970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9464 0.8961 0.9228 0.7447 0.4704 0.5428 0.2798 0.2150 0.7928 0.7968 0.7164 0.7907 0.6473 0.6679 0.6702 0.1401 0.1594 0.1427 0.7391 0.7151 0.7979 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 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008173691 -781.620006527489 -10.25328 9.27119 -0.98209 -3.18818 3.84938 0.66120 -3.35974 3.52597 0.16623 1.19554 3.03882 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:.8295,.2959,.2424;1.5375,-.72,.8612;-.0563,.886,1.1591;1.6728,1.2658,-.2828;.0516,-.3142,-.8942;-.592,-1.1119,-.6154;-.4104,.3402,-1.518;-.1908,3.8718,-.5899;.5502,-3.6447,1.965;-1.4503,-.1439,2.0369;-1.0648,1.4212,-2.4138;-.8212,1.3376,-3.3383;-1.3893,-2.1544,-.107;-.7543,-2.8194,.2375;-.6794,2.2738,-2.1027;-1.8245,-1.7767,.6874;.6821,-3.542,1.0201;1.2731,-2.7853,.9324;.2559,3.4994,-1.3534;.9565,2.9452,-.9832;-2.1768,-.7762,2.1173;-2.9778,-.2558,2.0325; 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 675.9434689973 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 2.000e-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 0.020 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:.8295,.2959,.2424;1.5375,-.72,.8612;-.0563,.886,1.1591;1.6728,1.2658,-.2828;.0516,-.3142,-.8942;-.592,-1.1119,-.6154;-.4104,.3402,-1.518;-.1908,3.8718,-.5899;.5502,-3.6447,1.965;-1.4503,-.1439,2.0369;-1.0648,1.4212,-2.4138;-.8212,1.3376,-3.3383;-1.3893,-2.1544,-.107;-.7543,-2.8194,.2375;-.6794,2.2738,-2.1027;-1.8245,-1.7767,.6874;.6821,-3.542,1.0201;1.2731,-2.7853,.9324;.2559,3.4994,-1.3534;.9565,2.9452,-.9832;-2.1768,-.7762,2.1173;-2.9778,-.2558,2.0325; -781.69007321 675.94346900 -1457.63354221 -2430.61802165 972.98447944 -1558.69567346 777.00560025 2.00602888 45.999948780352 45.999948780352 91.999897560704 -49.228994219988 -4.185124279490 -53.414118499478 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 -681.8155 -681.7865 -681.7034 -531.2445 -530.9828 -530.9225 -530.8379 -530.7591 -530.5639 -192.4041 -35.7904 -34.5210 -34.4610 -31.6192 -31.1450 -30.9427 -30.8062 -30.6596 -30.2500 -17.8257 -17.6509 -16.9590 -16.8099 -16.7018 -16.6759 -16.3478 -15.9967 -15.3934 -15.1396 -13.7861 -13.4643 -13.1395 -12.8692 -12.7999 -12.6676 -12.5537 -12.3631 -12.0998 -11.8942 -11.6191 -11.3088 -10.8595 -10.6948 -10.6035 -10.5008 -10.2605 2.6897 2.9889 3.5705 3.9171 5.2919 5.9128 5.9961 6.0765 7.1747 7.9207 8.1891 8.4336 8.7358 8.8150 10.0751 10.5433 11.4382 12.8405 14.0587 14.7835 21.4748 22.1416 22.4385 23.0990 23.5838 24.0269 24.0529 24.8146 25.1587 25.4225 25.7923 26.2272 26.2754 26.5165 26.8169 27.5374 27.9733 28.6680 29.4897 29.8858 30.0533 30.7074 30.7963 31.2260 31.2923 31.8671 32.0079 32.1595 32.7488 33.0669 33.6084 33.8138 34.0157 34.1580 34.6501 34.8005 35.2641 36.0364 36.4002 36.9123 37.3786 37.4758 39.2928 40.4064 40.8060 41.2251 42.1526 44.9529 45.8960 46.2107 47.0763 47.3374 47.5800 47.6164 47.7547 47.7788 47.8671 48.0543 48.0801 48.2314 48.4483 48.5276 48.7355 48.8182 48.8677 49.2315 49.4035 49.5043 49.8433 51.5898 52.1338 52.6891 52.9281 53.5779 53.8420 55.4120 56.4925 60.0584 65.3508 65.9023 66.2133 66.9414 67.2623 68.2958 68.6954 69.4294 70.1431 72.6353 72.7852 73.2305 74.1500 74.3295 76.3381 80.0086 82.6550 88.3462 88.9173 89.3020 270.3983 687.5170 688.7789 690.1605 693.2061 695.0329 698.4579 890.3127 891.4220 899.3628 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 0.739247 -0.376701 -0.400174 -0.379937 -0.811900 0.512502 0.509687 0.435116 0.429981 0.460189 -0.865404 0.435526 -0.895211 0.463505 0.464835 0.456828 -0.835329 0.454754 -0.843337 0.465333 -0.848683 0.429174 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 4.2608 9.3767 9.4002 9.3799 8.8119 0.4875 0.4903 0.5649 0.5700 0.5398 8.8654 0.5645 8.8952 0.5365 0.5352 0.5432 8.8353 0.5452 8.8433 0.5347 8.8487 0.5708 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 0.7392 -0.3767 -0.4002 -0.3799 -0.8119 0.5125 0.5097 0.4351 0.4300 0.4602 -0.8654 0.4355 -0.8952 0.4635 0.4648 0.4568 -0.8353 0.4548 -0.8433 0.4653 -0.8487 0.4292 3.6038 1.0367 1.0126 1.0347 1.8163 0.7555 0.7651 0.7919 0.7960 0.7972 1.6895 0.7919 1.6861 0.8080 0.8074 0.8152 1.7010 0.7962 1.7050 0.7925 1.6857 0.7970 3.6038 1.0367 1.0126 1.0347 1.8163 0.7555 0.7651 0.7919 0.7960 0.7972 1.6895 0.7919 1.6861 0.8080 0.8074 0.8152 1.7010 0.7962 1.7050 0.7925 1.6857 0.7970 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9462 0.8957 0.9232 0.7445 0.4704 0.5430 0.2798 0.2148 0.7929 0.7969 0.7165 0.7908 0.6475 0.6679 0.6702 0.1401 0.1590 0.1427 0.7390 0.7150 0.7979 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 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008171133 -781.620005476898 -10.25829 9.27730 -0.98099 -3.18244 3.84623 0.66378 -3.36281 3.52796 0.16515 1.19592 3.03979 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:.8302,.2954,.2429;1.5374,-.7219,.8603;-.0544,.8857,1.1614;1.6735,1.2648,-.2822;.0506,-.3134,-.8933;-.5942,-1.1099,-.6141;-.4096,.3406,-1.5185;-.1897,3.876,-.5922;.5511,-3.6443,1.9641;-1.4521,-.1435,2.0385;-1.0647,1.4212,-2.416;-.8202,1.3377,-3.3403;-1.3888,-2.1546,-.1065;-.7537,-2.8193,.2384;-.6794,2.2737,-2.1045;-1.8244,-1.7769,.6876;.6829,-3.5421,1.0191;1.2732,-2.7847,.9312;.2563,3.4991,-1.3539;.9545,2.9436,-.9811;-2.1777,-.7767,2.1185;-2.9796,-.2578,2.0338; 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 675.8514775560 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 2.000e-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 0.019 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:.8302,.2954,.2429;1.5374,-.7219,.8603;-.0544,.8857,1.1614;1.6735,1.2648,-.2822;.0506,-.3134,-.8933;-.5942,-1.1099,-.6141;-.4096,.3406,-1.5185;-.1897,3.876,-.5922;.5511,-3.6443,1.9641;-1.4521,-.1435,2.0385;-1.0647,1.4212,-2.416;-.8202,1.3377,-3.3403;-1.3888,-2.1546,-.1065;-.7537,-2.8193,.2384;-.6794,2.2737,-2.1045;-1.8244,-1.7769,.6876;.6829,-3.5421,1.0191;1.2732,-2.7847,.9312;.2563,3.4991,-1.3539;.9545,2.9436,-.9811;-2.1777,-.7767,2.1185;-2.9796,-.2578,2.0338; -781.69006083 675.85147756 -1457.54153838 -2430.43385776 972.89231938 -1558.69494900 777.00488818 2.00602979 45.999949524790 45.999949524790 91.999899049580 -49.228895908370 -4.185088540252 -53.413984448622 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8103 -681.7909 -681.7050 -531.2463 -530.9823 -530.9222 -530.8383 -530.7584 -530.5648 -192.4056 -35.7900 -34.5250 -34.4566 -31.6206 -31.1438 -30.9426 -30.8052 -30.6591 -30.2511 -17.8288 -17.6526 -16.9597 -16.8105 -16.7003 -16.6738 -16.3478 -15.9960 -15.3922 -15.1411 -13.7836 -13.4627 -13.1374 -12.8694 -12.7994 -12.6687 -12.5548 -12.3621 -12.1004 -11.8956 -11.6196 -11.3072 -10.8595 -10.6953 -10.6042 -10.5007 -10.2617 2.6896 2.9883 3.5703 3.9161 5.2911 5.9136 5.9964 6.0750 7.1731 7.9196 8.1878 8.4345 8.7328 8.8182 10.0756 10.5415 11.4378 12.8357 14.0630 14.7821 21.4750 22.1449 22.4407 23.1007 23.5848 24.0236 24.0528 24.8176 25.1609 25.4233 25.7921 26.2266 26.2728 26.5154 26.8207 27.5373 27.9727 28.6663 29.4883 29.8877 30.0534 30.7101 30.7938 31.2261 31.2896 31.8712 32.0010 32.1611 32.7473 33.0659 33.6043 33.8166 34.0191 34.1567 34.6474 34.7938 35.2634 36.0363 36.3976 36.9125 37.3763 37.4755 39.3040 40.4052 40.8039 41.2239 42.1504 44.9500 45.8970 46.2079 47.0784 47.3356 47.5779 47.6178 47.7562 47.7780 47.8667 48.0548 48.0832 48.2303 48.4485 48.5269 48.7318 48.8164 48.8671 49.2441 49.4048 49.5025 49.8459 51.5912 52.1336 52.6896 52.9309 53.5759 53.8448 55.4087 56.4868 60.0553 65.3562 65.9165 66.2078 66.9347 67.2543 68.2907 68.6934 69.4285 70.1428 72.6335 72.7846 73.2242 74.1403 74.3290 76.3368 80.0073 82.6515 88.3310 88.9155 89.3099 270.3946 687.5176 688.7830 690.1602 693.2040 695.0300 698.4564 890.3077 891.4192 899.3577 -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 0.739508 -0.376680 -0.400562 -0.379601 -0.811882 0.512568 0.509569 0.435064 0.429924 0.460103 -0.865308 0.435488 -0.895188 0.463514 0.464795 0.456786 -0.835311 0.454820 -0.843510 0.465350 -0.848638 0.429190 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 4.2605 9.3767 9.4006 9.3796 8.8119 0.4874 0.4904 0.5649 0.5701 0.5399 8.8653 0.5645 8.8952 0.5365 0.5352 0.5432 8.8353 0.5452 8.8435 0.5347 8.8486 0.5708 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 0.7395 -0.3767 -0.4006 -0.3796 -0.8119 0.5126 0.5096 0.4351 0.4299 0.4601 -0.8653 0.4355 -0.8952 0.4635 0.4648 0.4568 -0.8353 0.4548 -0.8435 0.4653 -0.8486 0.4292 3.6034 1.0368 1.0120 1.0352 1.8162 0.7554 0.7654 0.7920 0.7961 0.7972 1.6896 0.7919 1.6861 0.8080 0.8074 0.8152 1.7011 0.7962 1.7046 0.7925 1.6856 0.7970 3.6034 1.0368 1.0120 1.0352 1.8162 0.7554 0.7654 0.7920 0.7961 0.7972 1.6896 0.7919 1.6861 0.8080 0.8074 0.8152 1.7011 0.7962 1.7046 0.7925 1.6856 0.7970 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9461 0.8953 0.9235 0.7444 0.4702 0.5432 0.2798 0.2147 0.7929 0.7969 0.7167 0.7908 0.6478 0.6677 0.6704 0.1404 0.1588 0.1425 0.7387 0.7149 0.7979 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 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008168596 -781.620006334097 -10.26633 9.28299 -0.98334 -3.17231 3.84003 0.66773 -3.36712 3.53211 0.16499 1.20001 3.05019 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:.8302,.2954,.2429;1.5374,-.7219,.8603;-.0544,.8857,1.1614;1.6735,1.2648,-.2822;.0506,-.3134,-.8933;-.5942,-1.1099,-.6141;-.4096,.3406,-1.5185;-.1897,3.876,-.5922;.5511,-3.6443,1.9641;-1.4521,-.1435,2.0385;-1.0647,1.4212,-2.416;-.8202,1.3377,-3.3403;-1.3888,-2.1546,-.1065;-.7537,-2.8193,.2384;-.6794,2.2737,-2.1045;-1.8244,-1.7769,.6876;.6829,-3.5421,1.0191;1.2732,-2.7847,.9312;.2563,3.4991,-1.3539;.9545,2.9436,-.9811;-2.1777,-.7767,2.1185;-2.9796,-.2578,2.0338; 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 675.8514775560 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 2.000e-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 0.020 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:.8302,.2954,.2429;1.5374,-.7219,.8603;-.0544,.8857,1.1614;1.6735,1.2648,-.2822;.0506,-.3134,-.8933;-.5942,-1.1099,-.6141;-.4096,.3406,-1.5185;-.1897,3.876,-.5922;.5511,-3.6443,1.9641;-1.4521,-.1435,2.0385;-1.0647,1.4212,-2.416;-.8202,1.3377,-3.3403;-1.3888,-2.1546,-.1065;-.7537,-2.8193,.2384;-.6794,2.2737,-2.1045;-1.8244,-1.7769,.6876;.6829,-3.5421,1.0191;1.2732,-2.7847,.9312;.2563,3.4991,-1.3539;.9545,2.9436,-.9811;-2.1777,-.7767,2.1185;-2.9796,-.2578,2.0338; -781.69005773 675.85147756 -1457.54153528 -2430.43366687 972.89213158 -1558.69474958 777.00469185 2.00603004 45.999949524365 45.999949524365 91.999899048729 -49.228890183230 -4.185088224863 -53.413978408092 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 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