Orca 3.0.1 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s1p 5s3p2d1f 5s3p2d1f 3s1p 0 1 2 3 4 5 6 7 O C C C H H H H 1 2 2 2 3 3 3 3 52.0315 Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off NL short-range parameter 5.000000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 240 IntName run HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 148 ENuc 102.4968894374 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.570e-04 Time for diagonalization 0.050 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.052 sec Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off NL short-range parameter 5.000000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 240 IntName run HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 148 ENuc 102.7747026386 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.880e-04 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.008 sec 0 1 TPSS def2-TZVP TightSCF opt PAL NPROCS 12 END 52.0315 52.0315 52.0315 52.0315 52.0315 -192.018893638461 -192.020310674970 -192.020520812802 -192.020538957038 -192.020549267358 -192.020549662715 0 1 2 3 4 5 6 7 O C C C H H H H 0.112114 -0.153038 -0.188454 -0.278625 0.107737 0.145074 0.127543 0.127648 0 1 2 3 4 5 6 7 O C C C H H H H 8.2572 6.2431 6.0894 5.9046 0.9272 0.8630 0.8612 0.8541 8.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 -0.2572 -0.2431 -0.0894 0.0954 0.0728 0.1370 0.1388 0.1459 2.1853 3.9411 3.7581 4.0977 0.9580 0.9742 0.9684 0.9644 2.1853 3.9411 3.7581 4.0977 0.9580 0.9742 0.9684 0.9644 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 2.0679 1.8812 0.9432 0.9372 0.9934 0.9402 0.9485 0 3 1 2 1 6 1 7 2 3 2 5 3 4 -0.0000000 0 1 2 3 4 5 6 7 O C C C H H H H -0.257230 -0.243133 -0.089405 0.095371 0.072799 0.136984 0.138755 0.145859 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 2.0000 2.0000 2.0000 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 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26.9058 27.4750 27.5902 29.7606 30.7928 32.0802 32.9243 33.8404 36.6683 36.9604 38.3047 40.0263 40.4772 40.6123 41.2242 42.3018 43.6169 45.2762 45.6004 46.5541 47.7960 48.9524 49.5405 51.2056 52.3389 54.6132 56.6448 57.9270 58.6044 59.7637 61.5667 62.8105 64.1562 66.4097 66.5313 68.1248 68.5188 68.9676 70.5247 71.2642 72.4209 72.7002 73.6294 74.8705 77.3292 78.4266 78.5924 79.8815 80.9850 81.6029 82.5468 82.8229 83.5710 84.6728 84.9008 86.0932 87.7201 88.2591 89.1615 89.9201 90.5949 92.9482 94.1466 95.2829 95.5136 97.1943 99.6612 103.1816 103.4126 107.8538 111.2159 111.7605 113.7422 115.7158 118.9732 121.6323 124.1668 125.9392 126.9655 131.1924 138.2679 140.7686 141.2056 150.3026 153.6335 163.6503 170.4586 170.8871 173.4569 173.9856 183.6974 188.1579 190.2348 598.2545 614.7968 618.4896 1188.8068 52.0315 -192.01889364 102.49688944 -294.51578308 -462.27366492 167.75788184 -383.24142808 191.22253444 2.00416457 15.000009261525 15.000009261525 30.000018523050 -25.379762145436 -0.975331994203 -26.355094139639 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 2.0000 2.0000 2.0000 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 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31.9876 32.7071 33.9560 36.6214 36.7456 38.3316 40.1672 40.5138 40.6377 41.1609 42.5018 43.5902 45.3691 45.7093 46.4098 48.0149 48.7153 49.7427 51.3228 52.4244 54.6627 56.7135 57.8531 58.3954 59.6771 61.4848 62.7851 63.9650 66.3412 66.5662 67.7806 68.5085 69.0356 70.5577 71.1932 72.4837 72.8836 73.5323 74.9326 77.0775 78.5918 78.6002 79.3299 80.9408 81.8093 82.7367 82.9457 83.3997 84.5024 84.7489 85.8989 87.8531 88.3539 89.1949 90.0189 90.5546 92.8174 94.4234 95.0920 95.1245 97.2328 99.7258 103.6955 103.9138 108.1823 111.1973 111.8903 113.1724 115.4418 117.7614 121.5825 123.3342 126.3024 126.8269 131.0653 137.0280 140.8455 141.3593 150.6001 153.8082 163.9895 170.7923 171.0520 173.7673 174.4550 183.8052 188.3613 190.4515 598.5476 612.8352 618.9323 1189.1202 -0.0000000 0 1 2 3 4 5 6 7 O C C C H H H H -0.259295 -0.248448 -0.072410 0.085674 0.065102 0.138070 0.140734 0.150573 0 1 2 3 4 5 6 7 O C C C H H H H 0.113905 -0.141404 -0.185285 -0.298251 0.109930 0.146162 0.126334 0.128608 0 1 2 3 4 5 6 7 O C C C H H H H 8.2593 6.2484 6.0724 5.9143 0.9349 0.8619 0.8593 0.8494 8.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 -0.2593 -0.2484 -0.0724 0.0857 0.0651 0.1381 0.1407 0.1506 2.1827 3.9292 3.7213 4.1247 0.9606 0.9760 0.9694 0.9643 2.1827 3.9292 3.7213 4.1247 0.9606 0.9760 0.9694 0.9643 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1078 2.0557 1.8415 0.9461 0.9384 1.0185 0.9392 0.9549 0 1 0 3 1 2 1 6 1 7 2 3 2 5 3 4 -192.020550332133 4.46951 -3.20068 1.26883 0.73557 -0.51709 0.21849 0.00056 -0.00078 -0.00022 1.28751 3.27258