Orca 5.0.4 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 O N O O O N O O C C O N O O C C O N O O H H H H H H 1 2 1 1 1 2 1 1 3 3 1 2 1 1 3 3 1 2 1 1 4 4 4 4 4 4 296.0623999999999 AuxInfo=1/0/N:9,16,10,15,12,18,6,2,13,14,19,20,7,8,3,4,11,17,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1/rA:26ONO1O1ONO1O1CCONO1O1CCONO1O1HHHHHH/rB:s1;s2;s2;;s5;s6;s6;;s5s9;s9;s11;s12;s12;s1s10;s15;s16;s17;s18;s18;s9;s9;s16;s16;s10;s15;/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 1046 RIJ-COSX (HFX calculated with COS-X)) on IntName ETN_neut_C005_OptFreq HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 704 ENuc 1850.0379648415 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 5.062e-05 Time for diagonalization 0.091 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.044 sec Total time needed 0.138 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 1046 RIJ-COSX (HFX calculated with COS-X)) on IntName ETN_neut_C005_OptFreq HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 704 ENuc 1849.7392818296 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 4.898e-05 Time for diagonalization 0.091 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.139 sec 8 7 8 8 8 7 8 8 6 6 8 7 8 8 6 6 8 7 8 8 1 1 1 1 1 1 296.0623999999999 AuxInfo=1/0/N:9,16,10,15,12,18,6,2,13,14,19,20,7,8,3,4,11,17,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1/rA:26ONO1O1ONO1O1CCONO1O1CCONO1O1HHHHHH/rB:s1;s2;s2;;s5;s6;s6;;s5s9;s9;s11;s12;s12;s1s10;s15;s16;s17;s18;s18;s9;s9;s16;s16;s10;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF PAL8 TightOpt defgrid3 maxcore 4096 geom MaxIter 400 # Step qn # MaxStep 0.1 Calc_Hess true # Recalc_Hess 2 method Z_tol 1e-12 chelpg grid 0.1 rmax 3.0 elprop Dipole true Quadrupole true Polar 1 296.0623999999999 AuxInfo=1/0/N:9,16,10,15,12,18,6,2,13,14,19,20,7,8,3,4,11,17,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1/rA:26ONO1O1ONO1O1CCONO1O1CCONO1O1HHHHHH/rB:s1;s2;s2;;s5;s6;s6;;s5s9;s9;s11;s12;s12;s1s10;s15;s16;s17;s18;s18;s9;s9;s16;s16;s10;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 296.0623999999999 AuxInfo=1/0/N:9,16,10,15,12,18,6,2,13,14,19,20,7,8,3,4,11,17,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1/rA:26ONO1O1ONO1O1CCONO1O1CCONO1O1HHHHHH/rB:s1;s2;s2;;s5;s6;s6;;s5s9;s9;s11;s12;s12;s1s10;s15;s16;s17;s18;s18;s9;s9;s16;s16;s10;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; -1277.965739952141 -1277.965786367306 -1277.965785999753 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 O N O O O N O O C C O N O O C C O N O O H H H H H H 0.200574 -0.140643 0.003098 0.045575 0.196703 -0.134500 0.047651 0.018955 -0.090371 -0.190959 0.187366 -0.141134 0.034966 0.012533 -0.181122 -0.090455 0.197888 -0.146353 0.047368 -0.010027 0.019977 0.022847 0.033332 0.013239 0.011312 0.032178 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 O N O O O N O O C C O N O O C C O N O O H H H H H H 8.1648 6.4843 8.2965 8.2378 8.2052 6.4758 8.2348 8.2806 6.0759 6.0928 8.1732 6.4847 8.2468 8.2885 5.8698 6.1351 8.1524 6.4689 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151.4577 151.8877 152.2028 152.3844 152.6020 152.8939 153.0888 153.2516 153.3810 153.8902 154.0184 154.2820 154.3189 154.6722 155.6321 156.4983 156.7468 157.6960 159.1351 160.3754 160.5663 161.3492 164.3035 164.3831 164.5426 165.0109 165.4378 165.7298 165.8283 165.9044 166.5154 167.5205 168.5180 168.8750 169.9623 170.5500 171.2288 171.4520 171.6151 171.7314 171.7953 171.9585 173.6657 174.3536 174.6637 174.8422 175.4912 175.7181 175.7644 175.8383 176.0038 176.0751 176.2305 176.4332 177.2302 177.5714 178.3177 178.9073 180.1924 180.3828 180.4947 180.5959 181.0466 181.2131 181.3974 181.8680 183.0213 183.7487 184.5847 184.7270 185.6521 185.7269 186.0006 186.3222 187.8792 188.1062 188.3418 188.6450 189.0002 189.2582 189.4030 189.4855 189.7442 189.8925 190.0424 190.1399 190.9203 191.6794 191.7481 191.9215 192.0516 192.2311 192.4150 192.5595 195.0626 195.2329 195.4077 195.7820 195.8212 195.9917 196.6038 197.0076 200.1374 200.5116 200.7301 200.9798 202.0580 202.5046 202.7386 203.2102 205.8819 206.6017 206.6385 206.9044 208.2198 208.2565 208.5984 208.7348 211.5385 212.5100 212.8643 213.2651 630.9295 631.3938 637.0357 637.8274 881.1208 881.6817 882.3663 883.1102 1199.0956 1199.4318 1199.8995 1200.3878 1200.5501 1201.1237 1201.4123 1201.9584 1203.7867 1207.0528 1208.9625 1211.5605 -0.0000000 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 O N O O O N O O C C O N O O C C O N O O H H H H H H -0.164814 0.515681 -0.295976 -0.237785 -0.204029 0.523624 -0.235075 -0.281033 -0.078325 -0.094998 -0.175046 0.515180 -0.247663 -0.286990 0.131881 -0.137571 -0.151806 0.531472 -0.234402 -0.319609 0.153422 0.151292 0.142124 0.149701 0.188689 0.142056 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 O N O O O N O O C C O N O O C C O N O O H H H H H H 0.200814 -0.140674 0.003402 0.045488 0.196918 -0.134814 0.047406 0.018366 -0.090986 -0.189651 0.187139 -0.141208 0.034286 0.013398 -0.181634 -0.089509 0.198213 -0.146200 0.047019 -0.010026 0.019616 0.022904 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