Orca 5.0.4 RELEASE 1 2 3 4 5s2p1d 11s6p2d1f 11s6p2d1f 11s6p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 H C C H C C C H C H C H H H H O N 1 2 2 1 2 2 2 1 2 1 2 1 1 1 1 3 4 114.08099999999999 AuxInfo=1/0/N:6,11,2,9,3,7,5;17,16/E:(3,4)(5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;1.1,2.1/rA:17nHC3C3HC3CC3HC3HC3HHHHO1N1/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;s6;s6;s6;;s16;/rC:1.3628,1.1409,2.1778;.949,.7361,1.263;-.1834,-.0184,1.2785;-.6999,-.2339,2.2062;-.7184,-.5449,.0565;-1.92,-1.3978,.0784;-.0479,-.2691,-1.1803;-.4623,-.6723,-2.0964;1.0846,.4855,-1.1931;1.6005,.7024,-2.1198;1.5964,.995,.0279;2.5005,1.5935,.0167;-2.4637,-1.3725,-.8656;-2.5775,-1.1627,.9155;-1.5733,-2.4335,.2245;2.0787,-3.8074,.5273;1.414,-2.8906,.407; 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 529 RIJ-COSX (HFX calculated with COS-X)) on IntName T-r-T_1_0_a_OptFreq HFTyp UHF Charge 1 Mult 3 NEL 64 Dim 391 ENuc 391.3540938328 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 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-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 TolErr 1.000e-08 Smallest eigenvalue 9.166e-06 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.038 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 529 RIJ-COSX (HFX calculated with COS-X)) on IntName T-r-T_1_0_a_OptFreq HFTyp UHF Charge 1 Mult 3 NEL 64 Dim 391 ENuc 391.3620951899 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 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-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 TolErr 1.000e-08 Smallest eigenvalue 9.166e-06 Time for diagonalization 0.022 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 0.033 sec 1 6 6 1 6 6 6 1 6 1 6 1 1 1 1 8 7 114.08099999999999 AuxInfo=1/0/N:6,11,2,9,3,7,5;17,16/E:(3,4)(5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;1.1,2.1/rA:17nHC3C3HC3CC3HC3HC3HHHHO1N1/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;s6;s6;s6;;s16;/rC:1.3628,1.1409,2.1778;.949,.7361,1.263;-.1834,-.0184,1.2785;-.6999,-.2339,2.2062;-.7184,-.5449,.0565;-1.92,-1.3978,.0784;-.0479,-.2691,-1.1803;-.4623,-.6723,-2.0964;1.0846,.4855,-1.1931;1.6005,.7024,-2.1198;1.5964,.995,.0279;2.5005,1.5935,.0167;-2.4637,-1.3725,-.8656;-2.5775,-1.1627,.9155;-1.5733,-2.4335,.2245;2.0787,-3.8074,.5273;1.414,-2.8906,.407; 1 3 UKS wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF PAL8 VeryTightOpt defgrid3 maxcore 4096 geom MaxIter 400 # MaxStep 0.1 Calc_Hess true Recalc_Hess 50 method Z_tol 1e-10 chelpg grid 0.1 rmax 3.0 114.08099999999999 AuxInfo=1/0/N:6,11,2,9,3,7,5;17,16/E:(3,4)(5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;1.1,2.1/rA:17nHC3C3HC3CC3HC3HC3HHHHO1N1/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;s6;s6;s6;;s16;/rC:1.3629,1.1407,2.1778;.949,.7359,1.263;-.1835,-.0184,1.2785;-.7,-.2339,2.2061;-.7185,-.545,.0565;-1.9203,-1.3976,.0784;-.048,-.2692,-1.1803;-.4625,-.6724,-2.0964;1.0846,.4852,-1.1931;1.6005,.7021,-2.1198;1.5965,.9946,.0279;2.5007,1.593,.0167;-2.4645,-1.3713,-.8653;-2.5772,-1.1633,.916;-1.5737,-2.4336,.223;2.0799,-3.8064,.5272;1.4142,-2.8903,.4081; -401.454786596557 -401.454786640809 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 H C C H C C C H C H C H H H H O N 0.046311 0.056608 0.076938 0.046808 0.069519 0.068522 0.075982 0.046672 0.057375 0.046352 0.171836 0.048932 0.042097 0.042918 0.064226 0.153232 -0.114328 -0.001448 0.025874 0.098484 0.003648 0.305725 0.044691 0.096639 0.003538 0.027510 -0.001339 0.336450 0.018325 0.006202 0.007028 0.033177 0.350851 0.644645 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 H C C H C C C H C H C H H H H O N 0.8131 6.0802 6.0713 0.8259 5.8661 6.1945 6.0728 0.8261 6.0793 0.8130 5.9835 0.8032 0.8710 0.8699 0.8455 8.0133 6.9713 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 8.0000 7.0000 0.1869 -0.0802 -0.0713 0.1741 0.1339 -0.1945 -0.0728 0.1739 -0.0793 0.1870 0.0165 0.1968 0.1290 0.1301 0.1545 -0.0133 0.0287 0.9863 4.0009 3.9442 0.9912 3.7090 3.8953 3.9459 0.9914 4.0003 0.9862 3.8986 0.9782 1.0008 1.0003 0.9983 2.3405 2.6959 0.9863 3.9980 3.9325 0.9912 3.5817 3.8940 3.9347 0.9914 3.9975 0.9862 3.7336 0.9780 1.0008 1.0002 0.9961 2.2114 2.2448 -0.0000 0.0029 0.0117 0.0000 0.1273 0.0013 0.0112 0.0000 0.0028 -0.0000 0.1650 0.0002 0.0001 0.0001 0.0023 0.1291 0.4511 0.9347 1.6403 1.2854 0.9436 1.1956 1.0070 1.1972 0.9794 0.9776 0.9129 0.9437 1.6405 0.9347 1.2843 0.9391 2.2072 0 1 1 2 1 10 2 3 2 4 4 5 4 6 5 12 5 13 5 14 6 7 6 8 8 9 8 10 10 11 15 16 1.0000000 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 H C C H C C C 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105.7559 105.9302 106.1339 106.8108 107.0027 107.3662 108.2447 109.1431 109.1854 109.5637 109.9111 110.2054 110.3816 111.1187 111.3286 111.5543 111.8924 111.9981 113.1899 113.4233 113.8097 113.9869 114.2316 114.3429 115.4181 115.6593 117.3518 118.5386 119.1425 119.8609 120.1115 120.3661 120.5875 120.7802 122.4358 123.2747 123.8196 124.3764 125.0777 125.3223 125.6591 126.5783 126.8705 126.9856 127.2366 127.7321 128.5123 129.2025 129.3348 130.5804 130.7437 131.6002 132.7002 133.4256 133.6224 136.1414 137.0796 137.6621 137.6626 138.2570 138.6802 139.5791 140.5190 141.4617 142.0405 142.1115 143.0390 143.3060 144.3647 144.6428 145.3582 145.7732 147.9701 148.9704 149.3371 151.1608 151.1675 151.8679 152.7370 152.8198 152.9725 156.0623 161.5415 161.9851 166.1999 168.0927 168.1137 173.8039 174.6361 178.8656 187.6962 188.3821 190.0658 194.9960 612.5101 625.3663 625.8814 626.6147 630.9679 640.9722 651.7561 867.1091 1188.9299 DOWN 1.0000000 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 H C C H C C C H C H C H H H H O N 0.186880 -0.080175 -0.071318 0.174073 0.133931 -0.194476 -0.072840 0.173897 -0.079246 0.186965 0.016527 0.196748 0.129003 0.130071 0.154537 -0.013259 0.028682 -0.000210 -0.023365 0.093058 -0.002646 0.366784 0.001942 0.089969 -0.002605 -0.020719 -0.000249 0.438945 -0.006714 0.008372 0.009626 0.050264 0.331255 0.666293 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 H C C H C C C H C H C H H H H O N 0.046312 0.056594 0.076944 0.046805 0.069527 0.068528 0.075972 0.046676 0.057377 0.046348 0.171834 0.048931 0.042107 0.042906 0.064236 0.153220 -0.114315 -0.001449 0.025868 0.098504 0.003649 0.305731 0.044686 0.096615 0.003536 0.027522 -0.001338 0.336451 0.018326 0.006215 0.007016 0.033169 0.350846 0.644652 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 H C C H C C C H C H C H H H H O N 0.8131 6.0802 6.0713 0.8259 5.8661 6.1945 6.0728 0.8261 6.0792 0.8130 5.9835 0.8033 0.8710 0.8699 0.8455 8.0133 6.9713 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 8.0000 7.0000 0.1869 -0.0802 -0.0713 0.1741 0.1339 -0.1945 -0.0728 0.1739 -0.0792 0.1870 0.0165 0.1967 0.1290 0.1301 0.1545 -0.0133 0.0287 0.9863 4.0009 3.9441 0.9912 3.7090 3.8953 3.9459 0.9914 4.0003 0.9862 3.8986 0.9782 1.0008 1.0003 0.9983 2.3405 2.6959 0.9863 3.9980 3.9325 0.9912 3.5817 3.8940 3.9348 0.9914 3.9975 0.9862 3.7336 0.9780 1.0007 1.0002 0.9961 2.2114 2.2448 -0.0000 0.0029 0.0117 0.0000 0.1273 0.0013 0.0112 0.0000 0.0028 -0.0000 0.1650 0.0002 0.0001 0.0001 0.0023 0.1291 0.4511 0.9347 1.6403 1.2854 0.9436 1.1956 1.0070 1.1972 0.9794 0.9777 0.9129 0.9437 1.6405 0.9347 1.2842 0.9391 2.2072 0 1 1 2 1 10 2 3 2 4 4 5 4 6 5 12 5 13 5 14 6 7 6 8 8 9 8 10 10 11 15 16 -0.030860143 -401.454786648132 -5.82242 5.26129 -0.56112 4.04776 -2.76345 1.28431 -0.70572 0.55038 -0.15533 1.41012 3.58424 298.15 1.00 122.15 -401.45478665 0.13256650 0.00781477 0.00141627 0.00141627 -401.31157283 0.01064732 0.13256650 0.14321382 -401.31157283 0.00094421 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