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 26 27 28 29 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 N O O O 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 2 1 1 1 358.0672999999999 AuxInfo=1/0/N:9,16,10,15,12,18,6,2,13,14,19,20,7,8,3,4,11,17,5,1;27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20);(2,3,4)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1;2.1,3.1,4.1/rA:30ONO1O1ONO1O1CCONO1O1CCONO1O1HHHHHHNO1O1O1/rB:s1;s2;s2;;s5;s6;s6;;s5s9;s9;s11;s12;s12;s1s10;s15;s16;s17;s18;s18;s9;s9;s16;s16;s10;s15;;s27;s27;s27;/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 1242 RIJ-COSX (HFX calculated with COS-X)) on IntName ETN_NO3_C002_OptFreq HFTyp RHF Charge -1 Mult 1 NEL 186 Dim 828 ENuc 2451.6879238102 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 4.465e-05 Time for diagonalization 0.136 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.068 sec Total time needed 0.207 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 1242 RIJ-COSX (HFX calculated with COS-X)) on IntName ETN_NO3_C002_OptFreq HFTyp RHF Charge -1 Mult 1 NEL 186 Dim 828 ENuc 2451.6810722310 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 4.466e-05 Time for diagonalization 0.137 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.068 sec Total time needed 0.208 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 7 8 8 8 358.0672999999999 AuxInfo=1/0/N:9,16,10,15,12,18,6,2,13,14,19,20,7,8,3,4,11,17,5,1;27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20);(2,3,4)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1;2.1,3.1,4.1/rA:30ONO1O1ONO1O1CCONO1O1CCONO1O1HHHHHHNO1O1O1/rB:s1;s2;s2;;s5;s6;s6;;s5s9;s9;s11;s12;s12;s1s10;s15;s16;s17;s18;s18;s9;s9;s16;s16;s10;s15;;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1 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 -1558.542614594750 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 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 N O O O 0.203159 -0.146674 0.011210 -0.010759 0.205280 -0.150828 0.010090 -0.010628 -0.075300 -0.157399 0.205060 -0.155493 -0.004095 -0.015766 -0.158791 -0.088328 0.193673 -0.152730 0.000689 -0.008161 0.009087 0.025723 0.024882 0.015741 0.028561 0.018344 -0.253312 -0.201432 -0.148076 -0.213727 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 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 N O O O 8.1577 6.5012 8.2874 8.2892 8.1554 6.5135 8.2704 8.3051 6.0774 5.9620 8.1346 6.5085 8.2820 8.3145 5.9636 6.1448 8.1553 6.4793 8.2779 8.3146 0.8567 0.8322 0.8520 0.8381 0.8602 0.8103 6.4870 8.4780 8.3992 8.4918 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 7.0000 8.0000 8.0000 8.0000 -0.1577 0.4988 -0.2874 -0.2892 -0.1554 0.4865 -0.2704 -0.3051 -0.0774 0.0380 -0.1346 0.4915 -0.2820 -0.3145 0.0364 -0.1448 -0.1553 0.5207 -0.2779 -0.3146 0.1433 0.1678 0.1480 0.1619 0.1398 0.1897 0.5130 -0.4780 -0.3992 -0.4918 2.0727 4.5602 2.0071 2.0237 2.0701 4.5985 2.0592 1.9841 3.8650 3.8974 2.0684 4.5675 2.0320 1.9713 3.8578 3.9706 2.0450 4.5556 2.0443 1.9767 1.0094 1.0550 1.0124 1.0143 1.0329 1.0743 4.6152 1.7326 1.8776 1.7008 2.0727 4.5602 2.0071 2.0237 2.0701 4.5985 2.0592 1.9841 3.8650 3.8974 2.0684 4.5675 2.0320 1.9713 3.8578 3.9706 2.0450 4.5556 2.0443 1.9767 1.0094 1.0550 1.0124 1.0143 1.0329 1.0743 4.6152 1.7326 1.8776 1.7008 -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 1.0259 0.9173 1.7153 1.7811 0.1758 1.0300 0.9146 1.8168 1.6923 0.1717 0.9622 0.8819 0.9889 0.9330 0.9204 0.9568 1.0414 1.7941 1.6789 0.1700 0.9494 0.9443 0.9050 0.9705 0.9802 1.0337 1.8042 1.6732 0.1731 0.1232 1.4607 1.6985 1.4460 0 1 0 14 1 2 1 3 2 3 4 5 4 9 5 6 5 7 6 7 8 9 8 10 8 20 8 21 9 14 9 24 10 11 11 12 11 13 12 13 14 15 14 25 15 16 15 22 15 23 16 17 17 18 17 19 18 19 25 27 26 27 26 28 26 29 -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 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 N O O O -0.157742 0.498796 -0.287428 -0.289153 -0.155399 0.486481 -0.270447 -0.305143 -0.077395 0.038046 -0.134557 0.491519 -0.282039 -0.314522 0.036396 -0.144846 -0.155326 0.520679 -0.277945 -0.314615 0.143334 0.167849 0.147957 0.161943 0.139766 0.189715 0.513015 -0.477953 -0.399206 -0.491779 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 27.51 30.29 35.28 40.39 44.74 52.01 57.23 63.15 71.41 72.92 76.92 87.07 95.88 108.00 111.54 117.17 126.02 143.22 161.89 243.01 245.93 249.30 270.30 311.35 385.23 404.87 462.77 515.76 571.73 599.52 602.08 673.00 696.43 700.89 722.98 733.42 735.83 743.80 802.56 804.38 806.76 810.39 831.45 873.03 877.14 917.41 926.49 941.37 954.54 978.51 1006.28 1035.68 1045.51 1078.05 1108.30 1118.78 1134.38 1183.87 1287.05 1300.59 1323.70 1355.46 1361.53 1378.68 1387.75 1391.43 1421.19 1427.27 1435.00 1439.47 1463.43 1481.52 1488.87 1540.26 1750.02 1756.47 1759.06 1768.66 3078.06 3130.10 3161.11 3165.76 3205.91 3228.19 0.012007 0.001005 0.005661 0.000809 0.001461 0.000022 0.001038 0.001021 0.001999 0.000394 0.001575 0.001614 0.001546 0.003539 0.000501 0.002301 0.008342 0.001452 0.000798 0.000051 0.000029 0.000521 0.000757 0.000261 0.000786 0.001358 0.001310 0.001565 0.001668 0.000415 0.000595 0.001588 0.001695 0.000967 0.001965 0.000357 0.000253 0.000638 0.000922 0.001069 0.001159 0.000704 0.001405 0.000841 0.000571 0.001891 0.014530 0.002367 0.014545 0.028619 0.008547 0.003227 0.009434 0.004087 0.005833 0.000735 0.000445 0.000528 0.000922 0.002045 0.000395 0.007618 0.015217 0.012690 0.004922 0.014481 0.001976 0.004566 0.002173 0.003299 0.001570 0.005810 0.001253 0.030916 0.013931 0.008836 0.012986 0.030827 0.002981 0.001170 0.000037 0.000155 0.000595 0.000043 -0.109140 -0.009598 -0.001684 0.011982 -0.023043 -0.018187 -0.039381 0.052022 0.037473 -0.016377 -0.019449 -0.012754 0.023989 0.018767 0.023088 0.002653 -0.003569 0.001645 0.024565 -0.020653 -0.002749 -0.013316 0.021428 0.019609 0.027417 0.033782 0.010277 0.009644 0.017026 0.003349 0.000037 0.035853 0.017023 0.023925 0.032191 0.002226 0.004738 0.035596 -0.016009 0.027130 0.020936 -0.048632 -0.012886 0.001692 -0.018233 -0.008626 0.007779 -0.046537 -0.015183 0.031974 -0.084196 0.023570 -0.010486 0.028049 0.008722 0.004726 0.026445 -0.001488 0.006410 -0.002825 -0.003951 0.000040 0.003596 0.000444 0.015646 0.016603 0.013696 -0.006581 -0.022945 -0.010554 -0.009127 0.008130 0.002848 0.027841 0.001784 0.001662 0.034302 -0.013360 0.025336 -0.006997 -0.024885 0.032019 0.009147 0.021349 -0.014840 0.011911 -0.036136 -0.007482 0.015660 0.010682 0.009384 0.012312 0.018849 0.001795 -0.034974 0.019015 -0.009054 -0.040156 0.000804 -0.029373 0.008707 0.005374 -0.012528 -0.042121 0.005813 -0.002987 -0.013469 0.012895 0.000375 0.004970 -0.015118 0.002313 0.015909 0.019469 -0.000852 -0.016658 -0.025374 -0.027398 -0.013903 0.011184 0.028839 -0.017936 0.002259 0.009906 -0.009867 -0.022547 -0.024151 -0.028137 0.005520 0.012003 0.020558 0.016550 0.018781 0.010429 -0.010471 0.017859 0.036095 -0.016410 0.052929 -0.105245 -0.025538 -0.028507 0.027054 -0.028669 0.002199 -0.119823 -0.013515 -0.061437 -0.138151 0.075888 0.051665 -0.071084 -0.028719 -0.001030 -0.045540 0.033946 0.049212 0.054544 0.063537 0.027289 -0.057807 -0.000557 -0.016592 -0.048379 0.056719 -0.001719 0.014239 -0.022999 0.002885 -0.001645 -0.020829 0.020954 0.005814 -0.007450 -0.014548 0.022928 0.013581 -0.008124 0.026325 0.035858 -0.012489 0.014464 -0.005435 -0.029935 0.081097 0.012060 -0.036507 -0.104465 0.054510 -0.063462 -0.090997 0.019551 -0.061876 0.017736 0.027908 0.080876 -0.088570 0.009743 -0.037306 0.018255 -0.015834 -0.002936 -0.054339 0.040064 0.008866 0.040112 0.022024 0.038372 -0.037571 -0.020364 -0.019381 0.030248 -0.016730 0.069780 0.020860 -0.022481 0.000859 0.009793 -0.033999 -0.016009 -0.087402 0.151727 0.084026 0.046233 0.068796 0.009188 0.019155 0.091567 0.107449 -0.021025 -0.031596 0.060260 -0.019659 0.163736 0.007515 -0.017390 0.051204 0.004490 0.024390 -0.023553 0.001387 0.005891 0.000570 -0.006085 -0.008708 0.006520 -0.003790 -0.017699 0.016350 0.003783 -0.002564 -0.004698 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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