Orca 5.0.4 RELEASE 1 2 3 4 5 6 35s16p2d 18s5p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 4s3p2d 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 34 S S F N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H 1 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 3 3 5 3 5 5 3 5 5 6 6 6 6 6 6 6 6 6 379.32790319999987 AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,3,5,4,19,21,18,24,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.1,24.1,25.1,26.1/rA:35nS1S1FNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s4;s5;s5;s8;s9;s10;s13;s14;/rC:3.8427,-1.486,-4.0505;-5.7961,.0262,-1.0476;1.7621,.4582,5.3708;.1486,-3.5066,-1.4774;-1.1173,1.3532,-.2173;1.6303,.8799,-.3537;-2.3103,-3.239,.129;-.1636,-1.3837,.3974;2.145,-.662,3.3366;1.6596,-1.0822,2.1094;1.295,.0316,4.175;.3484,-.8215,1.7121;-.0103,.3019,3.8321;-.4744,-.1341,2.5961;-1.5769,-.9938,.0286;-2.577,-1.9953,-.0708;-1.9835,.3042,-.2746;-3.8533,-1.6624,-.3947;-3.2493,.6193,-.6082;-4.1449,-.3801,-.6436;1.8204,-2.4496,-2.6325;2.6422,-1.3975,-2.7834;.937,-2.3943,-1.6221;2.592,-.2932,-2.0312;.8328,-1.3152,-.7454;1.6826,-.2149,-1.024;.1435,-4.1206,-2.2758;-.7297,-3.4283,-.9676;-.1076,1.1752,-.2184;-1.437,2.1966,-.6646;-.2521,-2.4516,.6239;3.1653,-.8636,3.6416;2.3198,-1.6199,1.4373;-.6522,.8441,4.5166;-1.5016,.0694,2.3175; 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 4223 RIJ-COSX (HFX calculated with COS-X)) on IntName 3c-f-anion_water__TDDFT HFTyp RHF Charge -4 Mult 1 NEL 202 Dim 687 ENuc 2550.7334789498 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 7.912e-07 Time for diagonalization 0.073 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 0.126 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 22 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end -4 1 maxcore 10000 %cpcm SMD true SMDSolvent "water" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 379.32790319999987 AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,3,5,4,19,21,18,24,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.1,24.1,25.1,26.1/rA:35nS1S1FNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s4;s5;s5;s8;s9;s10;s13;s14;/rC:3.8427,-1.486,-4.0505;-5.7961,.0262,-1.0476;1.7621,.4582,5.3708;.1486,-3.5066,-1.4774;-1.1173,1.3532,-.2173;1.6303,.8799,-.3537;-2.3103,-3.239,.129;-.1636,-1.3837,.3974;2.145,-.662,3.3366;1.6596,-1.0822,2.1094;1.295,.0316,4.175;.3484,-.8215,1.7121;-.0103,.3019,3.8321;-.4744,-.1341,2.5961;-1.5769,-.9938,.0286;-2.577,-1.9953,-.0708;-1.9835,.3042,-.2746;-3.8533,-1.6624,-.3947;-3.2493,.6193,-.6082;-4.1449,-.3801,-.6436;1.8204,-2.4496,-2.6325;2.6422,-1.3975,-2.7834;.937,-2.3943,-1.6221;2.592,-.2932,-2.0312;.8328,-1.3152,-.7454;1.6826,-.2149,-1.024;.1435,-4.1206,-2.2758;-.7297,-3.4283,-.9676;-.1076,1.1752,-.2184;-1.437,2.1966,-.6646;-.2521,-2.4516,.6239;3.1653,-.8636,3.6416;2.3198,-1.6199,1.4373;-.6522,.8441,4.5166;-1.5016,.0694,2.3175; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F N O C H 2.4900 1.7300 1.8900 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1859 GEPOL Volume 2659.6029 GEPOL Surface-area 1360.7868 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1951.45755506 2550.73347895 -4502.19103400 -7845.97716914 3343.78613513 -0.90175526 -3895.47807704 1944.02052198 2.00382559 100.999983294787 100.999983294787 201.999966589573 -148.298650308831 -7.070572453053 -155.369222761884 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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52.3592 52.6786 52.7635 52.9620 53.3493 53.4756 53.6999 53.8827 54.1965 54.2646 54.4345 54.4994 54.7048 55.1192 55.2316 55.3939 55.6249 55.6658 55.8854 56.1363 56.5019 56.8251 56.9237 56.9291 57.3952 57.6626 57.8136 58.1075 58.3485 58.5845 58.7739 58.9672 59.2059 59.2797 59.5324 60.1063 60.3400 60.6571 60.7244 60.8779 61.1083 61.5459 61.7146 62.0105 62.0826 62.3453 62.4961 62.9331 62.9794 63.1667 63.4911 63.6248 63.9539 64.1314 64.8339 64.9757 65.3359 65.5743 65.7493 65.8217 66.0689 66.4973 66.6038 66.6240 67.0324 67.3890 67.5072 67.5638 68.1276 68.4061 68.5190 68.8717 69.1057 69.3670 69.5694 69.7154 70.0964 70.3948 70.6208 71.0375 71.1197 71.2863 71.3467 71.7198 72.2491 72.3019 72.4434 73.1026 73.7684 74.0864 74.4878 74.8382 75.0716 75.9880 76.0625 76.4048 76.8051 76.9798 77.3151 77.8973 78.4408 78.8752 79.2945 80.0536 80.8872 81.2758 81.7265 82.4128 82.5788 82.7385 83.2768 83.9738 84.6450 85.0144 85.5217 85.7829 86.6769 87.1566 88.1614 88.7221 89.7166 90.9310 91.1567 91.9916 93.4908 94.5212 95.6130 95.8783 96.5087 97.1822 97.7711 98.4920 99.8933 100.4555 100.6325 101.0079 102.4221 103.0774 104.7935 105.0418 105.6897 107.5924 108.8329 117.6832 121.4574 125.5238 125.6427 125.8981 126.2360 129.3146 131.0771 138.0700 -4.0000000 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 30 31 32 33 34 S S F N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H -0.649663 -0.652506 -0.656555 -0.220383 -0.138056 -1.223618 -1.153605 0.988502 -0.453002 1.151564 0.152370 1.695810 -0.460515 1.377216 0.185189 0.845271 0.237124 -0.827104 -0.759153 -0.030822 -0.726821 0.023896 0.143774 -0.850088 1.096549 1.008500 -0.028263 -0.133900 -0.069603 -0.071219 -0.481122 -0.673224 -0.996361 -0.678746 -0.971433 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 S S F N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H 0.059186 0.058666 0.096526 0.289369 0.294068 -0.070032 -0.099067 -0.118452 0.036114 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2 10 2 12 2 13 3 7 3 14 3 22 3 24 3 26 3 27 4 5 4 7 4 14 4 16 4 28 4 29 5 7 5 11 5 14 5 16 5 24 5 25 5 28 6 7 6 14 6 15 6 24 6 27 7 8 7 9 7 11 7 12 7 13 7 14 7 15 7 16 7 22 7 24 7 25 7 28 7 30 7 32 7 34 8 9 8 10 8 11 8 12 8 13 8 14 8 22 8 24 8 32 8 34 9 10 9 11 9 12 9 13 9 15 9 16 9 24 9 25 9 30 9 31 9 32 9 34 10 11 10 12 10 13 10 15 10 16 10 31 10 32 10 33 10 34 11 12 11 13 11 14 11 16 11 30 11 31 11 32 11 34 12 13 12 15 12 31 12 32 12 34 13 14 13 15 13 16 13 32 13 34 14 15 14 16 14 17 14 18 14 22 14 25 14 27 14 28 14 30 14 34 15 16 15 17 15 19 16 17 16 18 16 19 16 22 17 18 17 19 18 19 20 21 20 22 20 23 20 24 21 22 21 23 21 24 21 25 22 23 22 24 22 30 22 32 23 24 23 25 24 25 24 27 24 28 24 30 24 32 24 34 25 28 25 32 27 30 28 29 SINGLET 1 0.138171 96 100 a a 101 101 a a 0.022589 0.973620 -0.15029621 0.98672206 2 0.145693 97 99 100 100 100 a a a a a 104 104 102 103 105 a a a a a 0.014843 0.058846 0.835763 0.016316 0.041566 0.12183231 0.24258159 0.91420075 -0.12773348 0.20387787 3 0.150148 96 99 100 100 a a a a 103 101 102 103 a a a a 0.018191 0.023699 0.027358 0.893165 0.13487492 -0.15394405 -0.16540401 -0.94507412 4 0.151817 97 99 99 99 100 100 a a a a a a 102 102 103 105 104 105 a a a a a a 0.063121 0.265048 0.029234 0.029837 0.513137 0.011108 -0.25123814 -0.51482801 0.17097836 -0.17273409 -0.71633608 0.10539232 5 0.152739 94 97 99 100 a a a a 101 101 101 103 a a a a 0.016074 0.126842 0.803136 0.024804 0.12678412 -0.35614885 -0.89617863 0.15749179 6 0.154820 97 98 98 98 98 98 98 98 a a a a a a a a 102 101 102 103 104 105 108 109 a a a a a a a a 0.010606 0.012089 0.443873 0.058564 0.237014 0.122599 0.044279 0.017606 -0.10298665 -0.10995061 0.66623809 -0.24200041 -0.48684070 0.35014179 0.21042654 -0.13268716 7 0.155202 97 97 97 97 97 97 97 98 99 99 99 a a a a a a a a a a a 101 102 103 104 105 107 109 102 102 104 109 a a a a a a a a a a a 0.015034 0.351729 0.020107 0.268831 0.020452 0.034580 0.035691 0.020048 0.092049 0.068699 0.010230 -0.12261519 -0.59306745 0.14179797 -0.51848901 -0.14300952 -0.18595675 0.18892158 -0.14159036 0.30339505 0.26210484 -0.10114460 8 0.156838 97 97 97 97 97 97 98 98 99 99 99 99 99 a a a a a a a a a a a a a 101 103 106 108 110 112 101 106 101 103 106 110 112 a a a a a a a a a a a a a 0.205897 0.097988 0.246293 0.017730 0.101844 0.043714 0.036394 0.030635 0.037653 0.029011 0.064550 0.023154 0.010050 -0.45375911 0.31302995 0.49627869 -0.13315308 -0.31912930 -0.20907948 -0.19077334 0.17502933 0.19404316 -0.17032530 -0.25406755 0.15216598 0.10024785 9 0.157359 97 97 98 98 98 98 98 98 98 98 100 a a a a a a a a a a a 101 106 101 103 106 107 108 110 111 112 106 a a a a a a a a a a a 0.017592 0.035923 0.375464 0.015424 0.290751 0.037093 0.030302 0.065348 0.030729 0.036474 0.011350 -0.13263422 0.18953387 0.61275119 -0.12419496 -0.53921375 0.19259450 -0.17407446 -0.25563318 0.17529765 -0.19098074 -0.10653622 10 0.158236 97 97 97 97 97 98 98 99 99 99 a a a a a a a a a a 101 103 106 110 112 101 106 101 103 106 a a a a a a a a a a 0.528751 0.052521 0.072754 0.029286 0.025804 0.066918 0.036718 0.093528 0.017759 0.022988 0.72715234 0.22917519 0.26972871 -0.17113103 -0.16063721 0.25868514 0.19162018 -0.30582346 -0.13326259 -0.15161845 11 0.158766 97 97 98 98 98 98 98 98 98 100 a a a a a a a a a a 101 106 101 106 107 108 110 111 112 106 a a a a a a a a a a 0.087173 0.018565 0.496528 0.186023 0.019604 0.030721 0.032108 0.012210 0.027163 0.037584 -0.29525151 -0.13625303 0.70464742 0.43130434 -0.14001347 0.17527546 0.17918591 -0.11049932 0.16481074 0.19386612 12 0.160262 98 99 99 99 99 100 a a a a a a 106 103 108 110 112 106 a a a a a a 0.037765 0.031364 0.017098 0.022503 0.011698 0.776477 -0.19433292 0.17709808 -0.13075972 -0.15000977 -0.10815655 0.88117952 13 0.163329 96 97 99 99 99 100 100 100 100 100 100 100 100 a a a a a a a a a a a a a 102 104 103 104 108 102 103 105 107 109 110 111 112 a a a a a a a a a a a a a 0.028163 0.025290 0.029286 0.115235 0.021723 0.073512 0.019168 0.399828 0.094598 0.057459 0.019047 0.013134 0.012521 -0.16781766 -0.15902704 -0.17113129 -0.33946248 0.14738589 0.27113185 -0.13844966 -0.63231954 -0.30756854 0.23970638 0.13801073 -0.11460362 -0.11189851 14 0.164257 94 97 97 99 99 100 100 100 100 a a a a a a a a a 103 102 103 102 103 104 105 106 108 a a a a a a a a a 0.010986 0.046671 0.087961 0.229413 0.432341 0.066559 0.014383 0.017506 0.011666 -0.10481484 0.21603377 0.29658163 0.47897110 0.65752643 -0.25799049 -0.11992841 -0.13230963 -0.10800790 15 0.167013 97 97 99 99 99 100 100 100 100 100 100 a a a a a a a a a a a 103 104 102 103 104 104 105 106 107 109 111 a a a a a a a a a a a 0.020807 0.016335 0.022318 0.058528 0.058706 0.141066 0.183864 0.020556 0.359794 0.032759 0.011690 0.14424732 -0.12780885 -0.14939310 0.24192615 -0.24229238 0.37558797 0.42879371 -0.14337400 -0.59982823 0.18099395 0.10812113 16 0.167344 97 97 99 99 99 100 100 100 100 100 a a a a a a a a a a 102 103 102 103 109 104 105 107 108 110 a a a a a a a a a a 0.074061 0.025086 0.224258 0.166213 0.016895 0.177829 0.112689 0.115746 0.012407 0.015688 -0.27214060 0.15838707 -0.47355834 0.40769280 -0.12997968 0.42169817 -0.33569164 0.34021452 -0.11138742 -0.12525335 17 0.168301 96 97 99 99 99 100 100 100 100 100 100 a a a a a a a a a a a 102 104 103 104 107 105 107 108 109 110 112 a a a a a a a a a a a 0.014643 0.028124 0.013529 0.111868 0.010007 0.076361 0.205307 0.017870 0.278217 0.060156 0.029945 0.12100993 0.16770355 0.11631337 0.33446627 0.10003620 -0.27633502 -0.45310850 0.13367743 -0.52746298 0.24526619 -0.17304647 18 0.169922 97 98 98 98 98 98 99 99 100 100 a a a a a a a a a a 106 102 103 104 106 108 105 106 108 112 a a a a a a a a a a 0.010063 0.190623 0.473288 0.013465 0.018857 0.013159 0.015232 0.041757 0.073251 0.041490 -0.10031635 0.43660365 0.68795904 0.11603841 -0.13732061 -0.11471409 -0.12341786 -0.20434531 0.27064839 0.20369087 19 0.170615 97 98 98 99 99 99 99 99 100 100 100 100 100 a a a a a a a a a a a a a 106 102 103 102 105 106 109 111 105 108 109 110 112 a a a a a a a a a a a a a 0.012489 0.054411 0.165514 0.014638 0.052680 0.063302 0.015628 0.016679 0.029734 0.220992 0.028985 0.059934 0.104589 0.11175259 0.23326108 0.40683355 -0.12098855 0.22952025 0.25159973 -0.12501129 0.12914910 0.17243618 -0.47009833 -0.17024930 0.24481367 -0.32340227 20 0.171520 97 97 97 97 97 97 99 99 99 100 100 100 a a a a a a a a a a a a 102 103 104 106 107 109 102 106 109 107 108 110 a a a a a a a a a a a a 0.204139 0.182306 0.064954 0.080749 0.031399 0.030525 0.043084 0.011456 0.024633 0.050437 0.031267 0.126121 -0.45181776 -0.42697363 0.25486076 0.28416316 0.17719774 -0.17471364 0.20756631 0.10703343 0.15694994 -0.22458207 -0.17682401 -0.35513474 21 0.172356 97 97 97 99 99 99 99 99 100 100 100 100 100 100 a a a a a a a a a a a a a a 102 103 109 102 103 104 105 106 107 108 110 111 112 113 a a a a a a a a a a a a a a 0.063929 0.115194 0.021383 0.013403 0.054832 0.053943 0.011406 0.075080 0.055439 0.052679 0.258381 0.025065 0.032852 0.018683 -0.25284280 -0.33940287 -0.14622793 0.11577130 0.23416305 -0.23225615 -0.10679727 -0.27400724 0.23545451 0.22951844 0.50831169 0.15832082 -0.18125230 0.13668729 22 0.172843 97 97 97 97 98 98 98 98 98 98 98 98 98 99 100 100 100 a a a a a a a a a a a a a a a a a 103 104 106 112 102 103 104 105 108 109 110 111 115 106 111 112 113 a a a a a a a a a a a a a a a a a 0.016039 0.025291 0.020599 0.015806 0.183704 0.166895 0.084783 0.058475 0.098094 0.059349 0.025618 0.013217 0.024449 0.012608 0.016597 0.016669 0.016785 -0.12664492 -0.15903118 0.14352521 -0.12572326 0.42860684 -0.40852766 0.29117493 -0.24181610 -0.31319930 0.24361614 0.16005685 -0.11496727 -0.15636152 0.11228588 0.12882964 -0.12910757 0.12955670 23 0.173261 97 97 97 97 97 97 97 97 98 98 98 98 98 99 99 99 100 a a a a a a a a a a a a a a a a a 102 103 104 105 106 107 109 112 102 103 104 105 108 102 103 104 110 a a a a a a a a a a a a a a a a a 0.100056 0.267344 0.056020 0.013640 0.069473 0.027583 0.081014 0.052149 0.016750 0.017106 0.053595 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