Orca 5.0.4 RELEASE 1 2 3 4 5 35s16p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 4s3p2d 4s3p2d 4s3p2d 3s2p 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 S S N N O O C C C C C N N C N C C N C C H H H H H H H H H H H H H H 1 1 2 2 3 3 4 4 4 4 4 2 2 4 2 4 4 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 300.2759999999999 AuxInfo=1/0/N:8,7,9,19,11,17,10,20,14,16,4,3,13,15,12,18,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4,17.1,18.1,19.1,20.1/rA:34nS1S1N4N4O1O1CCC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s9;s4s9;s10;s11;s2s12s13;;s1s15;s3s15;s16;s7s17;s5s18s19;s3;s3;s4;s4;s7;s18;s15;s13;s12;s4;s3;s8;s8;s8;/rC:3.7159,-1.7758,-4.1048;-5.6494,.4613,-1.3083;.3039,-3.8751,-1.121;-1.0752,1.48,.3946;1.1851,.8176,-.8318;-2.2294,-3.0006,-.8265;-.225,-1.4351,.4006;.398,-.8331,1.66;-1.5449,-.8657,-.0578;-2.4817,-1.8112,-.6285;-1.9506,.4189,-.0268;-3.7158,-1.3248,-.9697;-3.1851,.8174,-.415;-4.1361,-.0359,-.8808;1.8826,-2.7318,-2.4526;2.6046,-1.6648,-2.8917;.997,-2.6515,-1.4343;2.313,-.5054,-2.2459;.7366,-1.5143,-.7571;1.3963,-.3249,-1.2423;.3671,-4.5658,-1.875;-.7248,-3.6479,-.9617;-.1072,1.2943,-.0206;-1.3897,2.3977,.062;-.4767,-2.4555,.6921;2.7919,.3291,-2.5694;2.0443,-3.6183,-2.9202;-3.4466,1.7961,-.3459;-4.3767,-1.9986,-1.3427;-1.0015,1.5323,1.4174;.6826,-4.3125,-.2717;.8929,.124,1.5075;1.1542,-1.5266,2.0315;-.3647,-.7243,2.4337; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 3600 RIJ-COSX (HFX calculated with COS-X)) on IntName 3n-f-cation_methanol__TDDFT HFTyp RHF Charge 2 Mult 1 NEL 162 Dim 594 ENuc 1906.8555048909 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 1 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 1.239e-06 Time for diagonalization 0.052 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.038 sec Total time needed 0.093 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 2 1 maxcore 10000 %cpcm SMD true SMDSolvent "methanol" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 300.2759999999999 AuxInfo=1/0/N:8,7,9,19,11,17,10,20,14,16,4,3,13,15,12,18,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4,17.1,18.1,19.1,20.1/rA:34nS1S1N4N4O1O1CCC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s9;s4s9;s10;s11;s2s12s13;;s1s15;s3s15;s16;s7s17;s5s18s19;s3;s3;s4;s4;s7;s18;s15;s13;s12;s4;s3;s8;s8;s8;/rC:3.7159,-1.7758,-4.1048;-5.6494,.4613,-1.3083;.3039,-3.8751,-1.121;-1.0752,1.48,.3946;1.1851,.8176,-.8318;-2.2294,-3.0006,-.8265;-.225,-1.4351,.4006;.398,-.8331,1.66;-1.5449,-.8657,-.0578;-2.4817,-1.8112,-.6285;-1.9506,.4189,-.0268;-3.7158,-1.3248,-.9697;-3.1851,.8174,-.415;-4.1361,-.0359,-.8808;1.8826,-2.7318,-2.4526;2.6046,-1.6648,-2.8917;.997,-2.6515,-1.4343;2.313,-.5054,-2.2459;.7366,-1.5143,-.7571;1.3963,-.3249,-1.2423;.3671,-4.5658,-1.875;-.7248,-3.6479,-.9617;-.1072,1.2943,-.0206;-1.3897,2.3977,.062;-.4767,-2.4555,.6921;2.7919,.3291,-2.5694;2.0443,-3.6183,-2.9202;-3.4466,1.7961,-.3459;-4.3767,-1.9986,-1.3427;-1.0015,1.5323,1.4174;.6826,-4.3125,-.2717;.8929,.124,1.5075;1.1542,-1.5266,2.0315;-.3647,-.7243,2.4337; Epsilon 32.6130 Refrac 1.3288 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S N O C H 2.4900 1.8900 1.5200 1.8500 1.2000 Solvent: METHANOL Soln 1.3288 Soln25 1.3265 Sola 0.4300 Solb 0.4700 Solg 31.7700 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1796 GEPOL Volume 2219.9019 GEPOL Surface-area 1155.8322 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1663.53145058 1906.85550489 -3570.38695547 -6024.48801685 2454.10106138 -0.38099365 -3320.86746872 1657.33601813 2.00373819 81.000022196064 81.000022196064 162.000044392129 -121.644398328388 -5.711633485772 -127.356031814161 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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23 24 25 26 27 28 29 30 31 32 33 S S N N O O C C C C C N N C N C C N C C H H H H H H H H H H H H H H 0.557530 0.555237 0.534502 0.526943 0.158132 0.152479 -0.134582 0.212533 0.001877 -0.257332 -0.067820 0.181006 0.180550 -0.693694 0.182530 -0.692632 -0.064042 0.181937 -0.000138 -0.253247 0.116981 -0.043401 -0.057576 0.117319 0.053265 0.064085 0.073968 0.072827 0.064340 0.117541 0.130723 -0.011848 0.017529 0.022481 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 S S N N O O C C C C C N N C N C C N C C H H H H H H H H H H H H H H 16.2164 16.2203 7.5661 7.5011 8.9559 8.9692 5.9332 5.0410 4.7822 5.2691 5.4889 7.5128 7.4459 5.5994 7.4224 5.6043 5.3688 7.4696 5.0313 5.4781 0.7020 0.7760 0.7368 0.7326 1.4965 0.9616 1.0009 1.0116 0.9529 0.6153 0.6537 1.1709 1.2122 1.1009 16.0000 16.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 7.0000 6.0000 7.0000 6.0000 6.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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24 9 28 10 11 10 12 10 22 10 27 10 29 11 13 11 28 12 13 12 27 13 27 13 28 14 15 14 16 14 26 15 17 15 18 15 19 15 25 15 26 16 17 16 18 16 19 16 21 16 24 16 26 16 30 17 19 17 25 18 19 18 21 18 24 18 25 18 26 18 30 19 25 19 31 31 32 31 33 32 33 SINGLET 1 0.137713 78 78 78 78 79 79 a a a a a a 81 82 83 84 81 83 a a a a a a 0.287701 0.068684 0.132529 0.159522 0.260490 0.075110 -0.53637782 -0.26207563 -0.36404543 -0.39940214 0.51038212 0.27406277 2 0.138041 78 78 78 79 79 79 79 a a a a a a a 81 83 84 81 82 83 84 a a a a a a a 0.248880 0.053166 0.022554 0.278676 0.092372 0.027324 0.262589 -0.49887883 -0.23057689 0.15018128 -0.52789735 0.30392790 -0.16530004 0.51243446 3 0.148883 77 80 80 a a a 82 81 83 a a a 0.079015 0.856673 0.024040 -0.28109580 -0.92556618 0.15504991 4 0.153322 77 77 80 80 a a a a 81 83 82 84 a a a a 0.298983 0.050238 0.595587 0.020455 0.54679341 -0.22413811 0.77174270 -0.14302116 5 0.154512 78 78 78 78 79 79 79 79 a a a a a a a a 81 82 83 84 81 82 83 84 a a a a a a a a 0.124764 0.214057 0.332913 0.083749 0.036884 0.073354 0.096273 0.025572 -0.35321907 -0.46266311 0.57698643 0.28939371 0.19205325 0.27083994 -0.31027929 -0.15991393 6 0.155321 78 78 78 78 79 79 79 79 a a a a a a a a 81 82 83 84 81 82 83 84 a a a a a a a a 0.022185 0.069460 0.042770 0.070506 0.093990 0.265746 0.181193 0.244832 0.14894760 -0.26355281 -0.20681025 0.26552873 0.30657795 -0.51550542 -0.42566782 0.49480491 7 0.161024 77 77 77 80 a a a a 81 82 83 82 a a a a 0.582152 0.019077 0.014549 0.348052 0.76298909 0.13812006 -0.12061890 -0.58995891 8 0.163916 76 77 77 80 80 80 a a a a a a 81 81 82 81 82 83 a a a a a a 0.010517 0.016629 0.808271 0.092520 0.010771 0.035250 0.10255367 -0.12895189 0.89903890 -0.30417100 0.10378379 -0.18775032 9 0.167424 78 78 78 78 79 79 79 79 a a a a a a a a 81 82 83 84 81 82 83 84 a a a a a a a a 0.101415 0.092367 0.011877 0.011157 0.241321 0.459886 0.022110 0.055839 -0.31845733 -0.30391928 0.10898100 -0.10562808 -0.49124479 -0.67814897 0.14869319 -0.23630271 10 0.168188 78 78 78 78 79 79 79 a a a a a a a 81 82 83 84 81 82 83 a a a a a a a 0.198374 0.538226 0.046033 0.018683 0.076206 0.097416 0.015428 0.44539164 -0.73363919 -0.21455339 -0.13668580 -0.27605410 0.31211470 0.12421150 11 0.176121 77 80 80 a a a 82 83 84 a a a 0.062933 0.857231 0.016148 -0.25086465 -0.92586787 0.12707314 12 0.183210 77 80 80 a a a 83 83 84 a a a 0.212708 0.018195 0.744768 -0.46120301 0.13488734 0.86299965 13 0.186626 78 78 79 79 a a a a 83 84 83 84 a a a a 0.147406 0.075838 0.516613 0.239098 -0.38393507 -0.27538636 -0.71875764 -0.48897640 14 0.187854 77 77 77 78 78 79 80 80 a a a a a a a a 81 83 84 83 84 84 82 84 a a a a a a a a 0.051765 0.594460 0.039264 0.022401 0.044502 0.017340 0.014032 0.148133 0.22752022 0.77101215 0.19815068 -0.14967130 0.21095557 -0.13168055 0.11845618 0.38488053 15 0.188075 77 78 78 79 79 80 a a a a a a 83 83 84 83 84 84 a a a a a a 0.051782 0.200630 0.505933 0.058040 0.139765 0.016807 -0.22755612 -0.44791752 0.71128978 0.24091467 -0.37385214 -0.12964367 16 0.188850 76 77 77 80 a a a a 81 83 84 83 a a a a 0.018920 0.029753 0.872228 0.020728 -0.13755002 -0.17248954 0.93393123 -0.14397146 17 0.201976 73 73 74 74 74 76 77 a a a a a a a 81 83 81 82 83 81 84 a a a a a a a 0.073687 0.023674 0.097772 0.177832 0.029138 0.511940 0.014625 0.27145288 -0.15386280 0.31268584 0.42170163 -0.17069889 0.71549983 0.12093200 18 0.203609 73 73 73 74 74 74 75 76 76 a a a a a a a a a 81 82 84 81 82 83 82 81 82 a a a a a a a a a 0.021923 0.340010 0.024781 0.311685 0.012750 0.095653 0.011636 0.121213 0.014664 0.14806254 -0.58310369 0.15741854 -0.55828728 -0.11291687 0.30927819 0.10787104 0.34815649 -0.12109628 19 0.204396 73 73 73 73 74 74 75 76 a a a a a a a a 81 82 83 84 82 84 81 81 a a a a a a a a 0.245799 0.082899 0.078621 0.016776 0.213372 0.015246 0.038447 0.245487 0.49578133 -0.28792247 -0.28039419 0.12952368 0.46192242 -0.12347447 -0.19607884 -0.49546688 20 0.206526 73 75 76 a a a 81 81 82 a a a 0.011389 0.840819 0.076810 0.10671985 0.91696196 0.27714561 21 0.212928 71 75 75 76 76 a a a a a 84 81 83 82 84 a a a a a 0.010342 0.054430 0.025082 0.814111 0.014787 0.10169468 -0.23330293 -0.15837425 0.90228118 0.12160055 22 0.213866 77 77 80 80 a a a a 86 87 85 88 a a a a 0.092923 0.018287 0.846362 0.015176 -0.30483193 -0.13522924 -0.91997954 0.12319070 23 0.216639 75 75 76 78 a a a a 82 84 83 85 a a a a 0.744907 0.042197 0.116455 0.017959 -0.86308019 -0.20541963 0.34125483 -0.13401115 24 0.216823 78 78 79 79 79 a a a a a 86 87 85 86 88 a a a a a 0.153677 0.055878 0.576866 0.080091 0.073911 -0.39201609 -0.23638434 0.75951704 -0.28300295 -0.27186648 25 0.217058 75 76 78 78 78 78 79 79 a a a a a a a a 82 83 85 86 87 88 86 87 a a a a a a a a 0.010376 0.019745 0.574924 0.029493 0.047701 0.045410 0.167102 0.051909 -0.10186114 0.14051622 0.75823719 0.17173439 0.21840593 -0.21309612 -0.40878114 -0.22783649 26 0.218595 77 77 80 80 a a a a 85 88 86 87 a a a a 0.514756 0.025318 0.368894 0.046628 -0.71746507 0.15911622 -0.60736640 -0.21593583 27 0.224342 73 73 73 74 74 74 75 76 a a a a a a a a 81 82 84 81 82 83 83 84 a a a a a a a a 0.028716 0.194885 0.058877 0.484282 0.042504 0.075038 0.055334 0.034807 0.16945713 0.44145797 -0.24264614 -0.69590357 0.20616586 -0.27393013 -0.23523080 0.18656564 28 0.225353 73 73 73 73 74 74 74 74 75 76 a a a a a a a a a a 81 82 83 84 81 82 83 84 84 83 a a a a a a a a a a 0.515982 0.014278 0.054895 0.019768 0.020212 0.199382 0.014610 0.060307 0.013079 0.050506 0.71831859 0.11949202 0.23429745 -0.14059775 0.14216804 -0.44652216 0.12087071 0.24557556 0.11436349 -0.22473620 29 0.229863 74 75 75 75 75 76 76 76 79 a a a a a a a a a 81 81 82 83 84 82 83 84 85 a a a a a a a a a 0.039054 0.016471 0.014083 0.040999 0.010592 0.014559 0.219777 0.544415 0.011348 0.19762134 0.12834031 0.11867269 -0.20248305 0.10291512 -0.12066069 0.46880370 0.73784457 0.10652860 30 0.231242 71 73 73 75 75 75 76 76 a a a a a a a a 81 81 82 82 83 84 83 84 a a a a a a a a 0.011424 0.048543 0.012152 0.052019 0.055529 0.053017 0.500790 0.165065 0.10688375 -0.22032530 -0.11023822 -0.22807754 -0.23564573 -0.23025479 -0.70766493 0.40628177 31 0.232777 77 77 77 77 80 80 80 80 80 80 a a a a a a a a a a 85 86 87 91 85 86 87 88 90 93 a a a a a a a a a a 0.163343 0.150348 0.034418 0.011321 0.072526 0.238591 0.060494 0.168887 0.023708 0.014127 -0.40415670 -0.38774757 -0.18552104 -0.10639792 0.26930591 0.48845741 -0.24595552 0.41095823 -0.15397256 0.11885762 32 0.234090 73 74 75 76 77 78 79 80 80 a a a a a a a a a 82 81 83 84 85 87 85 86 88 a a a a a a a a a 0.021011 0.015013 0.617400 0.154697 0.020129 0.013589 0.015911 0.015122 0.011011 0.14495092 -0.12252905 0.78574785 0.39331553 0.14187784 -0.11657379 -0.12613722 -0.12297158 0.10493368 33 0.234477 75 77 77 77 77 77 80 80 80 80 80 a a a a a a a a a a a 83 85 86 87 88 90 85 86 87 88 90 a a a a a a a a a a a 0.054215 0.229792 0.076745 0.059410 0.011751 0.013918 0.021735 0.228572 0.042240 0.148639 0.019489 -0.23284143 0.47936611 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