Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 14s9p3d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s5p3d1f 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 N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H 1 2 3 2 3 4 3 3 4 1 2 3 2 2 2 4 2 2 5 2 3 4 3 2 2 3 2 2 3 2 1 2 2 3 4 4 2 2 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1180 RIJ-COSX (HFX calculated with COS-X)) on IntName GSH-H_tc_230_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 162 Dim 883 ENuc 1837.1102533526 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 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 4.341e-05 Time for diagonalization 0.267 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.145 sec Total time needed 0.420 sec Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1180 RIJ-COSX (HFX calculated with COS-X)) on IntName GSH-H_tc_230_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 162 Dim 883 ENuc 1837.1429073777 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 4.342e-05 Time for diagonalization 0.254 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.143 sec Total time needed 0.403 sec 7 1 6 1 6 8 6 6 8 7 1 6 1 1 1 8 1 1 16 1 6 8 6 1 1 6 1 1 6 1 7 1 1 6 8 8 1 1 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF PAL8 defgrid3 TightOpt maxcore 4096 geom MaxIter 300 # MaxStep 0.1 Calc_Hess true chelpg grid 0.1 rmax 3.0 -1406.310087473713 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 N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H 0.300442 -0.012807 -0.063118 0.042240 -0.455364 0.123039 -0.375427 -0.127482 0.127740 0.366797 0.039333 -0.247171 -0.016291 0.007125 0.006067 0.401740 -0.090719 0.021058 0.492837 -0.141522 -0.359595 0.137283 -0.001891 0.040398 0.035031 0.004830 0.039260 0.044265 -0.059302 0.048702 0.602909 0.044754 -0.052599 -0.444122 0.136287 0.399964 -0.062161 0.047471 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 N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H 7.2534 0.8034 6.1077 0.8386 5.7163 8.3138 5.8063 5.9354 8.3039 7.1957 0.8535 6.1920 0.7869 0.8915 0.8629 8.2092 0.7685 0.8957 16.1539 0.8668 5.6882 8.4158 6.2342 0.8801 0.8638 6.1981 0.8653 0.8634 6.0275 0.8400 7.0558 0.7828 0.7713 5.7180 8.2871 8.2452 0.7420 0.7659 7.0000 1.0000 6.0000 1.0000 6.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 16.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 8.0000 8.0000 1.0000 1.0000 -0.2534 0.1966 -0.1077 0.1614 0.2837 -0.3138 0.1937 0.0646 -0.3039 -0.1957 0.1465 -0.1920 0.2131 0.1085 0.1371 -0.2092 0.2315 0.1043 -0.1539 0.1332 0.3118 -0.4158 -0.2342 0.1199 0.1362 -0.1981 0.1347 0.1366 -0.0275 0.1600 -0.0558 0.2172 0.2287 0.2820 -0.2871 -0.2452 0.2580 0.2341 3.0477 1.0084 3.8587 0.9861 4.2936 2.1657 4.2946 3.5720 2.2080 3.1978 1.0265 4.0199 1.0173 1.0070 1.0168 2.2523 1.0187 1.0145 2.1565 1.0237 4.0705 2.1086 3.8529 1.0245 1.0077 3.8148 1.0049 1.0164 3.8313 1.0009 3.6152 0.9912 1.0886 4.4080 2.2091 2.2546 1.0018 0.9841 3.0477 1.0084 3.8587 0.9861 4.2936 2.1657 4.2946 3.5720 2.2080 3.1978 1.0265 4.0199 1.0173 1.0070 1.0168 2.2523 1.0187 1.0145 2.1565 1.0237 4.0705 2.1086 3.8529 1.0245 1.0077 3.8148 1.0049 1.0164 3.8313 1.0009 3.6152 0.9912 1.0886 4.4080 2.2091 2.2546 1.0018 0.9841 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9434 0.9165 1.1919 0.9657 0.9476 0.9874 2.0440 1.2348 0.8760 2.1291 0.8089 0.9824 0.9208 0.9335 1.3488 1.0008 0.9858 1.0356 0.9558 1.0036 1.7665 0.9049 0.2413 0.9945 1.0318 0.9090 0.9942 0.9832 0.9267 0.9620 0.9124 0.9682 0.9415 0.8087 0.9274 2.0912 1.2896 0.9414 0 1 0 2 0 6 2 3 2 4 2 17 4 5 4 15 6 7 6 8 7 9 7 10 7 11 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 21 32 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 33 34 33 35 35 36 1.0000000 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 N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H -0.253404 0.196607 -0.107736 0.161380 0.283732 -0.313778 0.193721 0.064649 -0.303886 -0.195687 0.146465 -0.191995 0.213127 0.108453 0.137134 -0.209240 0.231532 0.104269 -0.153937 0.133231 0.311753 -0.415817 -0.234220 0.119920 0.136203 -0.198094 0.134706 0.136562 -0.027541 0.159986 -0.055771 0.217191 0.228652 0.281974 -0.287072 -0.245250 0.258049 0.234133 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 19.62 26.46 39.85 42.87 63.42 67.41 76.09 87.25 107.07 128.61 140.07 142.27 175.81 200.63 215.68 232.21 276.50 293.50 306.05 315.45 338.04 342.03 369.38 411.17 432.73 452.62 484.60 518.90 529.54 559.81 567.25 593.38 607.74 632.00 644.05 659.92 670.86 694.07 737.99 763.91 772.42 784.67 811.48 821.56 862.58 897.19 925.35 938.49 975.83 988.18 999.78 1033.95 1055.43 1083.56 1116.50 1145.79 1150.96 1154.03 1180.86 1212.36 1213.89 1220.28 1245.30 1269.49 1281.73 1300.84 1312.73 1325.06 1353.79 1370.39 1382.05 1385.79 1396.39 1404.87 1420.18 1435.53 1455.69 1471.31 1474.10 1494.07 1502.66 1508.25 1511.76 1617.30 1647.97 1693.23 1717.27 1820.10 1858.01 1859.87 2649.99 2771.43 3084.96 3091.90 3096.46 3107.58 3122.10 3127.25 3142.19 3145.12 3155.24 3188.79 3495.35 3550.76 3596.22 3635.12 3782.09 3814.65 0.001987 0.000642 0.001482 0.005051 0.002179 0.001779 0.003859 0.005025 0.007089 0.011774 0.001327 0.010107 0.000915 0.000784 0.005886 0.001909 0.000728 0.002006 0.002497 0.010886 0.006203 0.007027 0.000247 0.000797 0.011436 0.007257 0.002580 0.001621 0.010323 0.004692 0.004600 0.004260 0.002980 0.001750 0.004280 0.005588 0.013365 0.001136 0.002429 0.001008 0.000467 0.000684 0.002117 0.000924 0.000127 0.001740 0.001510 0.001062 0.000771 0.000029 0.000739 0.000175 0.000518 0.000837 0.000627 0.003388 0.003377 0.000489 0.001444 0.000777 0.009620 0.000982 0.001601 0.006215 0.000721 0.000560 0.006725 0.000934 0.000341 0.002124 0.009334 0.002502 0.003009 0.002285 0.002717 0.000410 0.005859 0.014294 0.003618 0.001097 0.000584 0.001974 0.001131 0.008506 0.000460 0.001796 0.007938 0.012054 0.006455 0.011126 0.032685 0.000085 0.000071 0.000112 0.000204 0.000207 0.000007 0.000020 0.000026 0.000214 0.000034 0.000002 0.001862 0.001173 0.002701 0.001033 0.002973 0.001391 -0.035057 0.014520 -0.023388 0.022298 -0.008241 0.008764 0.029720 -0.023009 -0.008299 0.012111 -0.064948 -0.026194 0.036351 -0.007636 -0.028265 0.002198 -0.027697 -0.031731 -0.020464 0.049759 0.031053 0.025334 0.024891 0.061346 -0.082946 0.004587 0.013697 -0.091166 0.007889 -0.058317 -0.033879 -0.008206 -0.010594 -0.023891 -0.051705 -0.082844 0.009685 0.020992 -0.019512 -0.000035 0.019572 -0.020025 -0.057075 -0.020891 -0.046823 0.043319 0.003982 -0.004014 -0.020221 0.007519 0.016198 0.042510 0.011512 -0.008135 0.019119 -0.044104 -0.013638 -0.087996 -0.014585 -0.054129 -0.071442 0.032065 -0.008431 -0.066095 0.024392 -0.045421 0.012192 0.009914 0.000288 0.019692 -0.011373 0.016723 -0.088265 0.022055 -0.056203 -0.035179 0.022006 -0.074400 -0.049264 -0.002182 0.012172 -0.004112 -0.040048 -0.000619 -0.049772 -0.015217 -0.087261 -0.063769 -0.007006 -0.024009 -0.015031 0.045288 0.048200 -0.019865 0.047504 0.040104 0.022468 0.034765 0.035594 0.036897 -0.019596 0.002222 0.014647 0.060997 0.018559 -0.063927 0.035126 -0.016368 -0.043305 0.018909 -0.105510 -0.023575 -0.020170 -0.013178 -0.000386 0.024627 0.042685 0.027009 -0.008468 -0.014382 -0.003532 0.010038 -0.018814 -0.020880 0.015747 -0.000538 0.036033 -0.028445 0.003122 0.007064 0.015171 0.025379 0.005382 0.002086 0.009690 0.034630 -0.018121 0.014576 0.025346 -0.017972 0.023334 0.024058 -0.000929 0.021967 0.025504 -0.003997 0.010242 -0.000799 -0.004982 0.002000 -0.007036 0.004115 0.025930 0.006567 0.011473 0.000042 -0.012311 0.003835 -0.018746 -0.010729 -0.014280 0.022759 -0.003240 -0.020665 0.013761 -0.010662 0.009904 -0.056358 0.050852 -0.016904 0.022478 0.010974 -0.019163 0.001216 -0.032735 -0.018339 0.006013 0.011980 0.010458 -0.022897 -0.019960 0.043031 -0.085846 0.014534 0.027206 -0.005527 -0.035002 -0.015530 0.011591 0.073084 -0.006502 0.028841 -0.020913 0.012074 -0.011743 0.013730 -0.018576 -0.005122 0.054238 0.036160 0.049759 -0.013575 -0.026504 -0.006876 -0.008068 -0.010804 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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 N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H 7.2534 0.8034 6.1076 0.8386 5.7163 8.3138 5.8062 5.9353 8.3039 7.1957 0.8535 6.1920 0.7869 0.8915 0.8629 8.2093 0.7685 0.8957 16.1539 0.8668 5.6883 8.4158 6.2342 0.8801 0.8638 6.1981 0.8653 0.8634 6.0275 0.8400 7.0558 0.7828 0.7714 5.7180 8.2871 8.2452 0.7419 0.7659 7.0000 1.0000 6.0000 1.0000 6.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 16.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 8.0000 8.0000 1.0000 1.0000 -0.2534 0.1966 -0.1076 0.1614 0.2837 -0.3138 0.1938 0.0647 -0.3039 -0.1957 0.1465 -0.1920 0.2131 0.1085 0.1371 -0.2093 0.2315 0.1043 -0.1539 0.1332 0.3117 -0.4158 -0.2342 0.1199 0.1362 -0.1981 0.1347 0.1366 -0.0275 0.1600 -0.0558 0.2172 0.2286 0.2820 -0.2871 -0.2452 0.2581 0.2341 3.0477 1.0084 3.8587 0.9861 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