Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S O N 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 H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.9373,-1.2899,-.2465;-2.6153,2.4555,-.4223;-2.4096,.2605,.1875;1.981,-.5986,-.3996;.5519,-.7197,.1228;3.0356,-.3573,.6741;.0094,.5648,.7362;4.4513,-.3438,.1107;-1.4226,.4601,1.2394;5.5229,-.1031,1.166;6.9299,-.0969,.588;-2.9091,1.2719,-.5873;-3.8069,.7048,-1.5781;-3.9009,-.633,-1.4976;2.0268,.2056,-1.1418;2.2318,-1.5185,-.9366;.5024,-1.5249,.8643;-.0874,-1.0306,-.7079;2.9571,-1.1372,1.4397;2.8468,.5918,1.1855;.0821,1.3849,.0164;.6165,.8573,1.5968;4.5266,.4287,-.6625;4.6489,-1.2963,-.3935;-1.7024,1.3686,1.7724;-1.5196,-.358,1.9551;5.3304,.8501,1.6678;5.4492,-.8736,1.9395;7.1673,-1.05,.1117;7.0453,.6837,-.1664;7.6804,.0796,1.3597;-4.3329,1.3127,-2.2979;-4.4939,-1.2918,-2.1143; 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 Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 979.9448781024 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 4.240e-05 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.108 sec Total time needed 0.276 sec 16 8 7 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 1 1 1 1 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.9373,-1.2899,-.2465;-2.6153,2.4555,-.4223;-2.4096,.2605,.1875;1.981,-.5986,-.3996;.5519,-.7197,.1228;3.0356,-.3573,.6741;.0094,.5648,.7362;4.4513,-.3438,.1107;-1.4226,.4601,1.2394;5.5229,-.1031,1.166;6.9299,-.0969,.588;-2.9091,1.2719,-.5873;-3.8069,.7048,-1.5781;-3.9009,-.633,-1.4976;2.0268,.2056,-1.1418;2.2318,-1.5185,-.9366;.5024,-1.5249,.8643;-.0874,-1.0306,-.7079;2.9571,-1.1372,1.4397;2.8468,.5918,1.1855;.0821,1.3849,.0164;.6165,.8573,1.5968;4.5266,.4287,-.6625;4.6489,-1.2963,-.3935;-1.7024,1.3686,1.7724;-1.5196,-.358,1.9551;5.3304,.8501,1.6678;5.4492,-.8736,1.9395;7.1673,-1.05,.1117;7.0453,.6837,-.1664;7.6804,.0796,1.3597;-4.3329,1.3127,-2.2979;-4.4939,-1.2918,-2.1143; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.9373,-1.2899,-.2465;-2.6153,2.4555,-.4223;-2.4096,.2605,.1875;1.981,-.5986,-.3996;.5519,-.7197,.1228;3.0356,-.3573,.6741;.0094,.5648,.7362;4.4513,-.3438,.1107;-1.4226,.4601,1.2394;5.5229,-.1031,1.166;6.9299,-.0969,.588;-2.9091,1.2719,-.5873;-3.8069,.7048,-1.5781;-3.9009,-.633,-1.4976;2.0268,.2056,-1.1418;2.2318,-1.5185,-.9366;.5024,-1.5249,.8643;-.0874,-1.0306,-.7079;2.9571,-1.1372,1.4397;2.8468,.5918,1.1855;.0821,1.3849,.0164;.6165,.8573,1.5968;4.5266,.4287,-.6625;4.6489,-1.2963,-.3935;-1.7024,1.3686,1.7724;-1.5196,-.358,1.9551;5.3304,.8501,1.6678;5.4492,-.8736,1.9395;7.1673,-1.05,.1117;7.0453,.6837,-.1664;7.6804,.0796,1.3597;-4.3329,1.3127,-2.2979;-4.4939,-1.2918,-2.1143; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 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! ( 0.2s) GEPOL surface points 1239 GEPOL Volume 1720.0686 GEPOL Surface-area 945.3722 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.4s -958.85665043 979.94487810 -1938.80152853 -3254.31031138 1315.50878285 -0.02649496 -1914.37445915 955.51780872 2.00349427 58.000002479037 58.000002479037 116.000004958074 -75.346691455040 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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107.8755 108.1121 108.3651 108.4924 108.6451 108.8098 109.0566 109.2648 109.3778 109.4458 109.8877 110.0914 110.4165 110.5451 110.7713 110.9973 111.1211 111.5507 112.1349 112.3863 112.4294 112.7217 112.8289 112.9948 113.2330 113.3525 113.5266 113.7103 113.9496 114.0170 114.1771 114.4456 114.6208 114.9488 115.1905 115.2659 115.5485 115.7923 115.9252 116.0928 116.2266 116.3226 116.6829 117.0236 117.3238 117.5645 117.9816 118.1233 118.3901 118.6625 118.7911 119.1256 119.5116 119.6513 120.0050 120.2265 120.4091 120.5983 120.6444 120.9395 121.1981 121.4608 121.7155 121.9287 122.1008 122.4425 122.5930 122.7138 123.0800 123.3091 123.7223 123.8463 124.2456 124.3501 124.9541 125.3838 126.4012 126.6126 126.7586 127.3373 127.9768 128.3131 128.3539 128.8313 129.4751 129.8933 130.0666 130.2084 130.5008 130.6670 130.9650 131.4493 131.9163 131.9613 132.3881 132.8204 133.1746 133.5515 134.0987 134.4576 135.3285 135.3978 135.5205 135.7078 136.2182 136.5184 136.7600 137.0644 137.4893 137.5187 137.9906 138.0868 138.3476 138.4047 138.9573 139.1738 139.7949 140.1000 140.6180 140.8327 140.9919 141.3732 141.4513 141.4689 142.2732 142.6705 143.2505 143.5470 144.6086 145.0385 145.4289 145.6817 146.0700 146.3186 146.7918 146.9749 147.3702 147.6883 147.8666 148.4055 148.8886 149.2857 149.4556 150.1404 150.7942 150.9848 151.1098 151.6603 152.0144 152.3258 152.7937 153.1146 153.2936 153.5082 153.8060 154.0551 154.1726 154.3878 154.4528 154.9921 155.2266 155.2392 155.4776 155.7553 155.8431 156.3174 156.9959 157.4066 158.0527 158.4013 158.5138 158.8070 159.0981 159.4330 160.1828 160.4277 160.5380 160.9799 161.5185 161.9779 162.6526 164.8379 167.0617 170.5076 176.6361 176.9343 182.3779 186.5371 187.0775 188.5834 188.8017 190.0662 193.6086 195.4678 197.6851 206.9161 244.6828 259.3569 260.5623 553.0249 617.8873 636.2818 637.0711 638.4114 639.0050 639.7233 641.0679 641.5593 642.7767 643.6960 646.1453 895.5522 1199.1823 -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 26 27 28 29 30 31 32 S O N 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 H H H H H 0.123482 -0.596660 -0.072315 -0.133810 -0.144083 -0.107090 -0.089572 -0.117677 -0.105979 -0.075428 -0.284737 0.347815 -0.281741 -0.056738 0.064802 0.072295 0.073647 0.073826 0.058381 0.059717 0.072106 0.080290 0.056686 0.055783 0.111189 0.121232 0.053548 0.054030 0.077461 0.078650 0.091340 0.162044 0.177507 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 S O N 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 H H H H H 15.8765 8.5967 7.0723 6.1338 6.1441 6.1071 6.0896 6.1177 6.1060 6.0754 6.2847 5.6522 6.2817 6.0567 0.9352 0.9277 0.9264 0.9262 0.9416 0.9403 0.9279 0.9197 0.9433 0.9442 0.8888 0.8788 0.9465 0.9460 0.9225 0.9213 0.9087 0.8380 0.8225 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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