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_C000_OptFreq HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 704 ENuc 1833.1012795958 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 5.226e-05 Time for diagonalization 0.094 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.040 sec Total time needed 0.137 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_C000_OptFreq HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 704 ENuc 1837.3978548220 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 5.109e-05 Time for diagonalization 0.099 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.043 sec Total time needed 0.146 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:;;;;;;;;;;;;;;;;;;;;;;;;;; 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:;;;;;;;;;;;;;;;;;;;;;;;;;; 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:;;;;;;;;;;;;;;;;;;;;;;;;;; 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:;;;;;;;;;;;;;;;;;;;;;;;;;; -1277.957323638581 -1277.959909348316 -1277.959944823099 -1277.959964726562 -1277.959971131533 -1277.959973043891 -1277.959972210968 -1277.959972044790 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 0.210318 -0.144037 -0.001481 0.031505 0.205495 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59.7949 60.0209 60.4335 60.7149 60.7554 61.0948 61.2730 61.6273 61.6865 62.2966 62.4342 62.9001 63.0072 63.1714 63.4803 63.5927 63.8706 64.0263 64.4949 64.9327 65.1882 65.5641 66.4878 67.1887 67.7503 68.1070 68.6771 69.0190 69.1584 69.7635 70.0510 70.3696 70.9998 71.2696 71.6574 71.6753 71.8906 72.1815 72.4980 72.7038 73.2305 73.3897 73.7089 74.3205 74.5614 74.6608 75.2743 75.4425 75.7671 76.1105 76.5760 76.7505 77.0935 77.2607 77.5951 77.8301 77.9067 78.1877 78.4316 78.7110 78.9824 79.3950 79.4687 80.1389 80.3841 80.7194 81.4089 81.7180 82.2797 82.4982 82.9064 83.4549 83.5846 83.8464 83.9831 84.8136 85.2539 85.4027 85.6480 85.9351 86.4410 86.6881 86.7718 86.9611 87.2898 87.6795 88.0036 88.2270 88.5443 88.7723 89.1438 89.2970 89.8334 89.9246 90.3330 90.4692 90.7847 90.9418 91.5985 92.1468 92.2048 92.4649 93.0327 93.9441 94.2078 94.7782 94.9549 95.5891 96.0499 96.3488 96.6898 97.5562 97.8868 98.1863 98.7968 99.2574 99.5495 99.8318 100.2194 100.6283 101.3147 101.8405 102.2978 102.7643 103.2963 103.6241 104.1863 104.3898 104.9643 105.2116 105.6459 105.8528 106.2839 106.7048 106.9549 107.0937 107.4699 107.6514 107.9058 108.3917 108.6570 108.9912 109.4526 109.9391 110.2375 110.6314 110.8558 111.1189 111.6858 112.1146 112.8160 113.2158 113.2593 113.6220 114.2337 114.3516 114.6849 115.0627 115.2750 115.3262 115.5899 116.0482 116.4600 116.5157 116.6768 117.4737 118.3473 118.8555 120.2358 120.4303 120.7811 121.2124 121.8095 122.1709 122.4457 122.6024 122.8895 123.4189 123.9072 124.2689 124.6323 125.0802 125.4004 125.7636 125.9288 125.9808 126.2333 126.6799 126.8159 127.1212 127.1735 127.2922 127.4906 127.9434 128.6191 129.4050 129.8094 130.0058 130.2780 130.7707 131.0166 131.6253 132.0352 132.5529 132.9427 133.1704 133.5814 133.8208 134.3086 134.5877 135.0063 135.7667 136.1514 136.6856 137.0336 137.7380 138.2649 138.6140 138.9685 139.1534 139.3502 139.4242 139.6603 139.7590 139.8732 140.0283 140.1800 140.9188 140.9844 141.0341 141.1038 141.1259 141.3787 141.5856 141.8082 142.1149 142.3108 142.5405 142.7414 142.9298 143.0167 143.2048 143.3349 144.1651 144.5039 144.9856 145.4275 145.6883 145.9999 146.6173 146.7445 147.1809 147.3253 147.6335 148.0123 148.4343 148.9170 148.9878 149.1265 149.3341 149.7632 149.9201 150.1705 150.9523 151.2964 151.8148 152.4920 152.7283 152.8279 152.9519 153.0693 153.5649 153.8149 154.1338 154.1791 154.3305 154.3648 154.7982 156.4265 157.1607 157.8561 159.0662 160.0228 161.5301 161.9708 164.5594 164.6530 164.8451 165.0490 165.5156 165.7924 166.1139 166.1560 167.1505 167.2302 168.2866 169.2935 170.3022 170.5292 171.1496 171.3382 171.6351 171.7624 171.8677 171.9096 173.8784 174.1141 174.7417 174.9420 175.6302 175.6879 175.7731 175.9096 176.0801 176.1806 176.3002 176.6802 177.6340 177.7464 177.7864 178.2159 180.1169 180.3471 180.4753 180.6608 180.8639 181.0513 181.6223 182.2894 183.1858 184.1042 184.6554 185.6730 185.8453 186.1103 186.2495 186.4513 187.9630 188.1152 188.5636 188.9231 188.9939 189.2613 189.5252 189.7278 189.9282 190.0053 190.1653 190.3327 191.2938 191.4044 191.5607 191.7201 192.0891 192.1428 192.3149 192.5821 195.0437 195.2820 195.4278 195.6586 195.9873 196.2962 196.5396 196.9626 200.3906 200.6744 200.7816 200.8614 202.3746 202.6950 202.9687 204.0797 206.1391 206.4775 206.6814 207.5509 208.0833 208.5285 208.6319 208.8637 211.9786 212.2541 213.2493 213.8761 629.0425 630.8284 635.4429 637.6144 881.1758 881.6978 882.2850 884.2804 1198.7425 1199.5337 1199.9600 1200.2057 1200.9760 1201.1000 1201.6290 1201.7289 1204.9516 1205.8791 1208.9188 1211.4643 -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 -0.139676 0.512334 -0.305204 -0.238740 -0.163074 0.501729 -0.233244 -0.291010 -0.105106 0.097150 -0.152246 0.505661 -0.242354 -0.294122 -0.040593 -0.102541 -0.172236 0.527785 -0.244201 -0.283929 0.162641 0.124129 0.161883 0.128015 0.144654 0.142294 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 0.207336 -0.139215 -0.003829 0.045732 0.199177 -0.140496 0.049902 0.005311 -0.096409 -0.175370 0.188069 -0.145690 0.038591 0.006560 -0.182130 -0.108889 0.185157 -0.142156 0.042388 0.010759 0.019900 0.029913 0.014491 0.032125 0.025206 0.033564 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 8.1397 6.4877 8.3052 8.2387 8.1631 6.4983 8.2332 8.2910 6.1051 5.9028 8.1522 6.4943 8.2424 8.2941 6.0406 6.1025 8.1722 6.4722 8.2442 8.2839 0.8374 0.8759 0.8381 0.8720 0.8553 0.8577 8.0000 7.0000 8.0000 8.0000 8.0000 7.0000 8.0000 8.0000 6.0000 6.0000 8.0000 7.0000 8.0000 8.0000 6.0000 6.0000 8.0000 7.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1397 0.5123 -0.3052 -0.2387 -0.1631 0.5017 -0.2332 -0.2910 -0.1051 0.0972 -0.1522 0.5057 -0.2424 -0.2941 -0.0406 -0.1025 -0.1722 0.5278 -0.2442 -0.2839 0.1626 0.1241 0.1619 0.1280 0.1447 0.1423 2.0690 4.5270 1.9834 2.0887 2.0539 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