Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 1 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 446.67391599999974 AuxInfo=1/0/N:30,28,29,25,26,18,22,15,16,20,21,14,13,19,31,24,17,23,27,1,2,3,4,5,6,12,11,10,9,8,7/E:(2,3)(4,5)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.2,28.2,30.1/rA:45nClFFFFFOO1NN2N2NC3C3C3CC3C3C3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9;;s13s14;s7s14;s9s11;s13;s1s14;s7;s17;s18s19;s2s3s20;s10s11;s21;s21;s4s5s6s23;s25;s26;s28s29;s8s12s24;s15;s16;s16;s18;s20;s20;s22;s25;s26;s28;s29;s30;s12;s12;/rC:1.0854,-4.7476,1.5997;2.1307,1.6719,-.7417;4.1959,1.2418,-.2156;2.6537,.7871,-3.3225;4.7102,.451,-2.7701;3.8673,2.4297,-2.6346;2.5546,-.6814,.6312;-5.7482,.0914,-2.1469;-2.4219,-.2365,.1644;-3.4642,-.4314,-.6389;-3.3285,1.7208,-.0504;-5.6074,2.2759,-1.562;-1.5707,-1.3176,.5014;.6474,-2.17,.9019;-.1983,-1.1249,.5587;2.1358,-1.9598,1.0415;-2.351,1.0654,.5276;-2.1283,-2.559,.7619;.0726,-3.4119,1.1597;2.8074,-.5881,-.7474;-1.3653,1.6322,1.4493;-1.295,-3.6151,1.0849;3.1767,.8544,-1.0157;-3.9778,.7661,-.7419;-1.1561,1.0572,2.7017;-.6366,2.7564,1.0698;3.6103,1.137,-2.4663;-.2156,1.6,3.5623;.307,3.2924,1.9341;.5201,2.7147,3.1785;-5.1958,1.0096,-1.5528;.2197,-.1544,.3322;2.4089,-2.0532,2.0963;2.6851,-2.7396,.5014;-3.1979,-2.7103,.721;3.6315,-1.2471,-1.043;1.9361,-.856,-1.3545;-1.7167,-4.5898,1.2899;-1.731,.1923,3.0088;-.7957,3.2023,.0965;-.0595,1.1534,4.5352;.8766,4.1617,1.633;1.2571,3.1343,3.8508;-5.115,2.9918,-1.0535;-6.4304,2.5401,-2.0793; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 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 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1675 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 234 Dim 1168 ENuc 3357.0787892263 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 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 off 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.575e-06 Time for diagonalization 0.479 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.226 sec Total time needed 0.711 sec 17 9 9 9 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 446.67391599999974 AuxInfo=1/0/N:30,28,29,25,26,18,22,15,16,20,21,14,13,19,31,24,17,23,27,1,2,3,4,5,6,12,11,10,9,8,7/E:(2,3)(4,5)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.2,28.2,30.1/rA:45nClFFFFFOO1NN2N2NC3C3C3CC3C3C3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9;;s13s14;s7s14;s9s11;s13;s1s14;s7;s17;s18s19;s2s3s20;s10s11;s21;s21;s4s5s6s23;s25;s26;s28s29;s8s12s24;s15;s16;s16;s18;s20;s20;s22;s25;s26;s28;s29;s30;s12;s12;/rC:1.0854,-4.7476,1.5997;2.1307,1.6719,-.7417;4.1959,1.2418,-.2156;2.6537,.7871,-3.3225;4.7102,.451,-2.7701;3.8673,2.4297,-2.6346;2.5546,-.6814,.6312;-5.7482,.0914,-2.1469;-2.4219,-.2365,.1644;-3.4642,-.4314,-.6389;-3.3285,1.7208,-.0504;-5.6074,2.2759,-1.562;-1.5707,-1.3176,.5014;.6474,-2.17,.9019;-.1983,-1.125,.5587;2.1358,-1.9598,1.0415;-2.351,1.0654,.5276;-2.1283,-2.559,.7619;.0726,-3.4119,1.1597;2.8074,-.5881,-.7474;-1.3653,1.6322,1.4493;-1.295,-3.6151,1.0849;3.1767,.8544,-1.0157;-3.9778,.7661,-.7419;-1.1561,1.0572,2.7017;-.6366,2.7564,1.0698;3.6103,1.137,-2.4663;-.2156,1.6,3.5623;.307,3.2924,1.9341;.5201,2.7147,3.1785;-5.1958,1.0096,-1.5528;.2197,-.1544,.3322;2.4089,-2.0532,2.0963;2.6851,-2.7396,.5014;-3.1979,-2.7103,.721;3.6315,-1.2471,-1.043;1.9361,-.856,-1.3545;-1.7167,-4.5898,1.2899;-1.731,.1923,3.0088;-.7957,3.2023,.0965;-.0595,1.1534,4.5352;.8766,4.1617,1.633;1.2571,3.1343,3.8508;-5.115,2.9918,-1.0535;-6.4304,2.5401,-2.0793; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 446.67391599999974 AuxInfo=1/0/N:30,28,29,25,26,18,22,15,16,20,21,14,13,19,31,24,17,23,27,1,2,3,4,5,6,12,11,10,9,8,7/E:(2,3)(4,5)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.2,28.2,30.1/rA:45nClFFFFFOO1NN2N2NC3C3C3CC3C3C3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9;;s13s14;s7s14;s9s11;s13;s1s14;s7;s17;s18s19;s2s3s20;s10s11;s21;s21;s4s5s6s23;s25;s26;s28s29;s8s12s24;s15;s16;s16;s18;s20;s20;s22;s25;s26;s28;s29;s30;s12;s12;/rC:1.0854,-4.7476,1.5997;2.1307,1.6719,-.7417;4.1959,1.2418,-.2156;2.6537,.7871,-3.3225;4.7102,.451,-2.7701;3.8673,2.4297,-2.6346;2.5546,-.6814,.6312;-5.7482,.0914,-2.1469;-2.4219,-.2365,.1644;-3.4642,-.4314,-.6389;-3.3285,1.7208,-.0504;-5.6074,2.2759,-1.562;-1.5707,-1.3176,.5014;.6474,-2.17,.9019;-.1983,-1.1249,.5587;2.1358,-1.9598,1.0415;-2.351,1.0654,.5276;-2.1283,-2.559,.7619;.0726,-3.4119,1.1597;2.8074,-.5881,-.7474;-1.3653,1.6322,1.4493;-1.295,-3.6151,1.0849;3.1767,.8544,-1.0157;-3.9778,.7661,-.7419;-1.1561,1.0572,2.7017;-.6366,2.7564,1.0698;3.6103,1.137,-2.4663;-.2156,1.6,3.5623;.307,3.2924,1.9341;.5201,2.7147,3.1785;-5.1958,1.0096,-1.5528;.2197,-.1544,.3322;2.4089,-2.0532,2.0963;2.6851,-2.7396,.5014;-3.1979,-2.7103,.721;3.6315,-1.2471,-1.043;1.9361,-.856,-1.3545;-1.7167,-4.5898,1.2899;-1.731,.1923,3.0088;-.7957,3.2023,.0965;-.0595,1.1534,4.5352;.8766,4.1617,1.633;1.2571,3.1343,3.8508;-5.115,2.9918,-1.0535;-6.4304,2.5401,-2.0793; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.5200 1.8900 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 2553 GEPOL Volume 2865.2465 GEPOL Surface-area 1569.2489 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -2061.56962967 3357.07878923 -5418.64841890 -9511.49481480 4092.84639591 -0.05361903 -4116.43235447 2054.86272480 2.00326392 116.999983426435 116.999983426435 233.999966852869 -164.587106339805 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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14.0336 14.0620 14.1636 14.3337 14.4647 14.5388 14.5792 14.6407 14.7403 14.8056 14.9141 15.0814 15.1541 15.2422 15.3654 15.4554 15.6803 15.7294 15.8137 15.9317 16.1321 16.1527 16.2232 16.3727 16.4926 16.5590 16.6462 16.9206 16.9504 16.9778 17.1218 17.2666 17.3562 17.5461 17.5696 17.7116 17.8553 18.0654 18.1953 18.3446 18.4557 18.7435 18.7878 18.9349 19.1795 19.4247 19.5022 19.6401 19.7475 19.9384 20.0299 20.0914 20.1601 20.2681 20.2804 20.4189 20.6852 20.7703 20.8335 20.9517 21.2643 21.3628 21.4282 21.5483 21.6741 21.8116 21.9370 22.0137 22.1365 22.1899 22.2472 22.5018 22.5364 22.6624 22.7598 22.8014 22.9735 23.0368 23.2788 23.2901 23.4849 23.5993 23.6276 23.7512 23.8992 23.9835 24.0330 24.2144 24.2585 24.4057 24.4881 24.7894 24.8926 25.0700 25.1747 25.3650 25.4685 25.5039 25.7659 25.8530 26.0299 26.0607 26.1098 26.5106 26.5740 26.6996 26.7549 26.8582 26.9672 27.2188 27.3191 27.5357 27.6523 27.8789 28.0034 28.0283 28.2592 28.4786 28.5563 28.5976 28.9018 29.0588 29.2145 29.3067 29.3372 29.5005 29.7183 29.8187 29.9850 30.3821 30.5053 30.6850 30.8583 30.9991 31.1868 31.2099 31.3609 31.5063 31.5620 31.8044 31.9531 32.1095 32.1461 32.3699 32.6054 32.7065 32.8054 33.0448 33.1167 33.2364 33.4142 33.6663 33.7663 33.7754 34.0158 34.2057 34.3373 34.4205 34.5688 34.7145 34.8130 34.9902 35.2993 35.3732 35.6434 35.7637 35.9794 36.0628 36.2171 36.3181 36.3949 36.6331 36.9941 37.1345 37.2258 37.3927 37.4562 37.5156 37.8112 37.9650 37.9760 38.1096 38.2285 38.4480 38.7269 38.7967 38.8641 38.9927 39.1349 39.2928 39.4089 39.6991 39.7767 39.8191 39.9666 40.0842 40.2010 40.3207 40.5714 40.7453 40.7704 40.8314 41.0203 41.2062 41.3722 41.6035 41.7591 41.8991 42.4024 42.5551 42.6215 42.7333 42.8674 43.0248 43.1185 43.3917 43.5007 43.6054 43.7413 43.9915 44.2369 44.3187 44.7288 44.8503 44.9611 45.1269 45.2322 45.3689 45.5172 45.6879 45.8810 45.9417 46.1559 46.4385 46.5300 46.6968 46.9113 47.1390 47.2596 47.3945 47.6414 47.8736 47.9762 48.2257 48.4630 48.4872 48.6866 48.8772 49.0026 49.1107 49.4482 49.6457 49.8108 49.9415 50.1827 50.2986 50.4664 50.7017 50.7300 51.0476 51.1433 51.2929 51.6650 51.7772 51.8162 51.9101 52.2348 52.3334 52.4540 52.5972 52.7201 53.0099 53.1812 53.4364 53.5943 53.7821 53.8949 54.0362 54.3087 54.6023 54.6817 54.8960 55.0160 55.2036 55.4104 55.5431 55.6517 55.6998 55.9904 56.0779 56.3421 56.3948 56.6972 56.8897 57.1141 57.2719 57.4192 57.5454 57.6783 57.8924 57.9813 58.2514 58.4367 58.7096 58.9107 59.2401 59.4721 59.6915 59.7036 59.8842 59.9549 60.1779 60.3636 60.5352 60.7804 61.0117 61.2879 61.5223 61.6540 61.7773 62.0072 62.1975 62.2461 62.4367 62.7366 62.8182 62.9852 63.3081 63.4188 63.7125 64.0055 64.5167 64.7424 64.7887 64.9294 65.0475 65.1613 65.2620 65.4731 65.5974 65.6472 65.9213 66.0700 66.2358 66.5679 66.7445 66.8658 67.0366 67.2576 67.4788 67.6362 67.6767 68.0893 68.3635 68.5177 68.5972 68.6489 68.7530 68.9383 69.5141 69.6021 69.8492 70.0676 70.4067 70.5643 70.7349 70.8505 71.2084 71.3491 72.0317 72.3459 72.4257 72.7823 72.9378 73.0857 73.2906 73.8471 74.0732 74.3686 74.5285 75.0091 75.1777 75.2323 75.7191 75.9487 76.1280 76.1449 76.3563 76.4238 76.4947 76.9106 77.1255 77.3607 77.4163 77.7091 77.7640 78.0294 78.1200 78.1617 78.3715 78.6775 78.7584 78.8821 79.0934 79.2263 79.3879 79.5547 79.6795 79.8104 79.9372 80.0296 80.2306 80.3189 80.4549 80.7242 81.1073 81.3008 81.3795 81.4639 81.9301 81.9811 82.2120 82.2720 82.4076 82.6220 82.8659 82.9255 82.9992 83.1187 83.2079 83.3625 83.4081 83.6562 83.7923 83.8752 84.1138 84.1583 84.3094 84.3494 84.6305 84.6936 84.7201 84.8511 84.8911 85.0153 85.1719 85.3377 85.4943 85.5100 85.7193 85.8445 85.8789 85.9726 86.1067 86.2038 86.4667 86.5555 86.7171 86.7473 87.0065 87.0444 87.1294 87.1996 87.2661 87.4857 87.6294 87.7129 87.7617 87.8310 87.9917 88.1958 88.4415 88.5502 88.6031 88.8060 88.8751 89.0566 89.2106 89.2753 89.4797 89.6089 89.9059 89.9189 90.0146 90.1943 90.3260 90.3806 90.4889 90.7247 90.8722 91.0002 91.1108 91.3688 91.4841 91.6255 91.7498 92.0041 92.0635 92.2124 92.3578 92.5280 92.6402 92.8350 92.8711 93.0109 93.1242 93.2638 93.3819 93.4927 93.6638 93.7297 93.9608 94.1408 94.2185 94.3527 94.7358 94.8096 94.9467 95.1220 95.3562 95.5272 95.6307 95.7105 95.9834 96.0783 96.2196 96.4546 96.6354 96.6484 96.7452 96.9324 96.9693 97.1316 97.2467 97.4527 97.6020 97.6735 97.7161 98.0047 98.1404 98.3289 98.5519 98.6246 98.8461 99.0491 99.2167 99.3548 99.3674 99.5163 99.7513 99.8380 99.9819 100.2012 100.3615 100.8154 100.8481 101.0427 101.1641 101.3708 101.7293 102.0459 102.2829 102.3886 102.4705 102.6443 102.9456 103.1540 103.2928 103.3136 103.6165 103.7743 103.9680 103.9763 104.0893 104.3462 104.5604 104.7544 104.9049 105.2410 105.3589 105.4785 105.6163 105.7613 105.8768 105.9963 106.0584 106.3534 106.4149 106.5652 106.7604 106.9425 107.0432 107.3029 107.5441 107.6200 107.7669 107.8050 107.9986 108.2213 108.3101 108.5228 108.6269 108.7755 108.9379 109.0090 109.1932 109.2975 109.4494 109.5924 109.7274 109.9585 110.1815 110.3181 110.4822 110.5906 110.9020 111.0553 111.1257 111.2361 111.4492 111.6350 111.6985 111.9081 112.1285 112.3437 112.4425 112.5247 112.8927 113.0771 113.2658 113.7649 113.7990 113.9541 114.1243 114.1678 114.3997 114.6280 114.7348 114.8981 114.9980 115.2155 115.3432 115.6959 115.7985 116.0027 116.2133 116.3015 116.4812 116.6897 116.8996 117.0955 117.2233 117.3488 117.4500 117.6685 117.7226 118.1878 118.2401 118.4063 118.5846 118.6518 118.7461 118.9417 119.0408 119.3676 119.5738 119.8022 119.9256 120.3218 120.4907 120.6163 120.8031 120.9772 121.1869 121.3268 121.6526 121.8650 122.2537 122.2830 122.6450 123.0529 123.0970 123.4336 123.7886 123.8878 124.2965 124.5129 124.5713 125.0024 125.4939 126.0794 126.2713 126.7379 126.8119 127.1236 127.2921 127.7455 128.0663 128.6173 129.0802 129.2201 129.4498 129.5774 129.7154 130.3736 130.4991 130.6814 130.7684 130.8040 131.2036 131.3481 131.4997 131.8661 132.1389 132.2070 132.2905 132.5497 132.9445 133.1096 133.3761 133.5803 133.8166 133.8488 134.1750 134.6272 134.8333 135.0461 135.1720 135.5840 135.8685 135.9851 136.7026 136.9701 137.1751 137.6986 137.9277 138.0118 138.1126 138.4026 138.6821 138.9431 139.2031 139.5025 139.5771 139.8642 139.9118 140.2126 140.8251 141.3625 141.8221 141.9459 142.2038 142.5245 142.7023 143.1644 143.4553 143.8340 144.1645 144.2701 144.3800 144.8517 145.1729 145.4813 145.5218 145.6625 145.9733 146.3489 146.9544 147.3619 147.4707 147.7212 148.0638 148.4030 148.4917 148.6466 148.7777 148.7850 149.0858 149.4936 149.8662 150.1144 150.5952 150.7363 151.2085 151.6017 151.8117 152.0060 152.3897 152.7201 152.8692 152.9896 153.2004 153.7699 153.9863 154.4588 154.9067 155.0942 155.6624 156.2914 156.3398 156.8253 157.1611 157.4427 157.7312 158.1188 158.4485 158.6655 159.2423 159.8942 159.9779 160.2908 160.3534 161.6526 162.0454 163.7778 164.0613 165.4591 165.9819 166.2559 167.4056 168.0970 168.5612 169.2830 169.7545 170.6739 170.8605 171.9370 172.6376 174.0212 174.4052 176.2634 176.4495 177.5438 180.5364 180.7119 183.2721 183.6835 184.5635 185.9006 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