Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 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 N H C C H H O C C O N H H H C C O H H O H N H H H 1 2 3 3 2 2 4 3 3 4 1 2 2 2 3 3 4 2 2 4 2 1 2 2 2 178.0819 AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/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 769 RIJ-COSX (HFX calculated with COS-X)) on IntName GGG-H_tc_038_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 100 Dim 571 ENuc 793.7301230812 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 1.500e-04 Time for diagonalization 0.045 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.686 sec Total time needed 0.909 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 769 RIJ-COSX (HFX calculated with COS-X)) on IntName GGG-H_tc_038_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 100 Dim 571 ENuc 800.3553669372 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 1.417e-04 Time for diagonalization 0.079 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.130 sec 7 1 6 6 1 1 8 6 6 8 7 1 1 1 6 6 8 1 1 8 1 7 1 1 1 178.0819 AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF PAL8 defgrid3 VeryTightOpt maxcore 4096 geom MaxIter 300 # MaxStep 0.1 Calc_Hess true Recalc_Hess 10 chelpg grid 0.1 rmax 3.0 178.0819 AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 178.0819 AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 178.0819 AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 178.0819 AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 178.0819 AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 178.0819 AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 178.0819 AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 178.0819 AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 178.0819 AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 178.0819 AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 178.0819 AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 178.0819 AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 178.0819 AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; -701.334629274401 -701.338324986419 -701.338862418616 -701.339399889631 -701.339995731421 -701.340533494292 -701.341109247045 -701.341713405396 -701.342195204262 -701.342442129956 -701.342591249039 -701.342691810485 -701.342703496140 -701.342704005423 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 N H C C H H O C C O N H H H C C O H H O H N H H H 0.324804 0.006683 -0.047401 -0.416633 0.037278 0.036956 0.117115 -0.359309 -0.025124 0.074434 0.331384 0.037396 0.036883 -0.019745 -0.399768 0.036923 0.050533 0.041030 0.044339 0.359188 -0.056000 0.588124 0.073390 0.067823 0.059698 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 N H C C H H O C C O N H H H C C O H H O H N H H H 7.1655 0.7871 6.0893 5.7109 0.8695 0.8698 8.3107 5.7469 6.0748 8.3804 7.1896 0.8673 0.8692 0.8045 5.7326 6.1684 8.4039 0.8246 0.8233 8.2640 0.7447 7.0498 0.7504 0.7487 0.7541 7.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 1.0000 1.0000 6.0000 6.0000 8.0000 1.0000 1.0000 8.0000 1.0000 7.0000 1.0000 1.0000 1.0000 -0.1655 0.2129 -0.0893 0.2891 0.1305 0.1302 -0.3107 0.2531 -0.0748 -0.3804 -0.1896 0.1327 0.1308 0.1955 0.2674 -0.1684 -0.4039 0.1754 0.1767 -0.2640 0.2553 -0.0498 0.2496 0.2513 0.2459 3.1739 1.0219 3.8619 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157.0320 157.5768 158.0940 158.9530 159.6258 159.6944 160.9923 162.4876 162.8188 163.1449 163.6916 163.9096 166.4911 167.0689 168.6918 169.2658 170.0077 172.2758 172.4302 172.5228 173.1985 173.7946 174.4804 174.5259 174.5615 175.9399 176.6611 177.6746 177.9990 178.9865 179.1854 180.6469 182.5300 182.8510 183.4147 184.5020 185.0580 185.3171 185.7912 185.9591 186.7793 186.8651 189.9603 192.7896 193.6553 194.8548 195.7057 196.3582 198.1891 202.7426 205.2013 630.6796 632.9545 635.3635 637.7378 639.6836 640.4606 891.5337 898.8157 900.1117 1193.2363 1193.3804 1194.8756 1195.4586 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 N H C C H H O C C O N H H H C C O H H O H N H H H -0.164163 0.208762 -0.089789 0.277509 0.130413 0.130259 -0.297516 0.244469 -0.075866 -0.371250 -0.172814 0.134283 0.134262 0.192767 0.266243 -0.160486 -0.367891 0.171453 0.171463 -0.259528 0.246390 -0.055451 0.236688 0.233104 0.236689 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 N H C C H H O C C O N H H H C C O H H O H N H H H 0.339847 -0.003390 -0.042577 -0.434377 0.032339 0.032327 0.133431 -0.381728 -0.016057 0.085787 0.358097 0.033679 0.033643 -0.019751 -0.382146 0.045310 0.119693 0.037844 0.037841 0.378231 -0.075010 0.599696 0.046545 -0.005821 0.046546 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 N H C C H H O C C O N H H H C C O H H O H N H H H 7.1642 0.7912 6.0898 5.7225 0.8696 0.8697 8.2975 5.7555 6.0759 8.3712 7.1728 0.8657 0.8657 0.8072 5.7338 6.1605 8.3679 0.8285 0.8285 8.2595 0.7536 7.0555 0.7633 0.7669 0.7633 7.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 1.0000 1.0000 6.0000 6.0000 8.0000 1.0000 1.0000 8.0000 1.0000 7.0000 1.0000 1.0000 1.0000 -0.1642 0.2088 -0.0898 0.2775 0.1304 0.1303 -0.2975 0.2445 -0.0759 -0.3712 -0.1728 0.1343 0.1343 0.1928 0.2662 -0.1605 -0.3679 0.1715 0.1715 -0.2595 0.2464 -0.0555 0.2367 0.2331 0.2367 3.1748 1.0241 3.8553 4.3791 0.9945 0.9946 2.1960 4.2919 3.8161 2.1460 3.2633 1.0030 1.0030 1.0535 4.1962 3.8240 2.1590 0.9945 0.9945 2.2337 1.0117 3.5840 0.9729 1.0520 0.9729 3.1748 1.0241 3.8553 4.3791 0.9945 0.9946 2.1960 4.2919 3.8161 2.1460 3.2633 1.0030 1.0030 1.0535 4.1962 3.8240 2.1590 0.9945 0.9945 2.2337 1.0117 3.5840 0.9729 1.0520 0.9729 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9148 0.9418 1.3345 0.9617 0.9615 0.9617 2.0728 1.2697 0.9246 1.9687 0.9018 0.9781 0.9781 0.1118 0.9013 1.4157 0.9102 1.8454 0.9861 0.9861 0.8980 0.2042 0.9503 0.9406 0.8135 0.9406 0 1 0 2 0 7 2 3 2 4 2 5 3 6 3 19 7 8 7 9 8 10 8 11 8 12 9 13 10 13 10 14 14 15 14 16 15 17 15 18 15 21 16 23 19 20 21 22 21 23 21 24 -0.040401058 -701.342704009445 13.50606 -7.52824 5.97782 -5.03363 2.78161 -2.25202 0.02132 -0.01308 0.00824 6.38796 16.23691 298.15 1.00 190.18 -701.34270401 0.20761811 0.01101037 0.00141627 0.00141627 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