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:-1.4219,.4878,1.2254;-1.6064,.4243,-2.5358;-1.6405,-.1696,-.3207;1.8875,-2.3578,-.1275;.5769,-2.2156,-.8998;2.1499,-1.246,.8887;-.6713,-2.43,-.0395;2.3277,.1366,.2731;-1.8702,-1.5966,-.4721;2.5685,1.2302,1.3055;2.762,2.6004,.674;-1.492,.7252,-1.354;-1.1886,2.0341,-.7923;-1.1206,2.032,.5473;2.7185,-2.3879,-.8392;1.8992,-3.3245,.3866;.5655,-2.9316,-1.7252;.5482,-1.2328,-1.3764;3.0511,-1.499,1.4555;1.3414,-1.2104,1.6256;-.4594,-2.2222,1.0138;-.9701,-3.4804,-.0685;1.4447,.4074,-.314;3.1635,.113,-.4354;-2.7587,-1.8768,.0972;-2.102,-1.7624,-1.5236;1.7214,1.2626,1.998;3.4449,.9794,1.9117;2.9098,3.3761,1.4272;3.6326,2.6147,.0147;1.8951,2.8868,.0743;-1.0307,2.9028,-1.4138;-.9141,2.8661,1.2022; 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 1082.4304605222 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 5.291e-05 Time for diagonalization 0.168 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.118 sec Total time needed 0.289 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:-1.4219,.4878,1.2254;-1.6064,.4243,-2.5358;-1.6405,-.1696,-.3207;1.8875,-2.3578,-.1275;.5769,-2.2156,-.8998;2.1499,-1.246,.8887;-.6713,-2.43,-.0395;2.3277,.1366,.2731;-1.8702,-1.5966,-.4721;2.5685,1.2302,1.3055;2.762,2.6004,.674;-1.492,.7252,-1.354;-1.1886,2.0341,-.7923;-1.1206,2.032,.5473;2.7185,-2.3879,-.8392;1.8992,-3.3245,.3866;.5655,-2.9316,-1.7252;.5482,-1.2328,-1.3764;3.0511,-1.499,1.4555;1.3414,-1.2104,1.6256;-.4594,-2.2222,1.0138;-.9701,-3.4804,-.0685;1.4447,.4074,-.314;3.1635,.113,-.4354;-2.7587,-1.8768,.0972;-2.102,-1.7624,-1.5236;1.7214,1.2626,1.998;3.4449,.9794,1.9117;2.9098,3.3761,1.4272;3.6326,2.6147,.0147;1.8951,2.8868,.0743;-1.0307,2.9028,-1.4138;-.9141,2.8661,1.2022; 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 "1-OCTANOL" 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:-1.4219,.4878,1.2254;-1.6064,.4243,-2.5358;-1.6405,-.1696,-.3207;1.8875,-2.3578,-.1275;.5769,-2.2156,-.8998;2.1499,-1.246,.8887;-.6713,-2.43,-.0395;2.3277,.1366,.2731;-1.8702,-1.5966,-.4721;2.5685,1.2302,1.3055;2.762,2.6004,.674;-1.492,.7252,-1.354;-1.1886,2.0341,-.7923;-1.1206,2.032,.5473;2.7185,-2.3879,-.8392;1.8992,-3.3245,.3866;.5655,-2.9316,-1.7252;.5482,-1.2328,-1.3764;3.0511,-1.499,1.4555;1.3414,-1.2104,1.6256;-.4594,-2.2222,1.0138;-.9701,-3.4804,-.0685;1.4447,.4074,-.314;3.1635,.113,-.4354;-2.7587,-1.8768,.0972;-2.102,-1.7624,-1.5236;1.7214,1.2626,1.998;3.4449,.9794,1.9117;2.9098,3.3761,1.4272;3.6326,2.6147,.0147;1.8951,2.8868,.0743;-1.0307,2.9028,-1.4138;-.9141,2.8661,1.2022; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1188 GEPOL Volume 1742.9838 GEPOL Surface-area 858.8342 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -958.86211534 1082.43046052 -2041.29257586 -3459.16984560 1417.87726974 -0.02022826 -1914.37344947 955.51133413 2.00350679 58.000117983325 58.000117983325 116.000235966650 -75.348146011208 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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108.0444 108.0659 108.2536 108.6987 108.9266 109.1847 109.4194 109.6844 109.8313 110.0545 110.2610 110.4516 110.7563 110.8469 110.9092 111.1229 111.4728 111.6530 112.1631 112.3854 112.4830 112.6412 113.1330 113.2631 113.5799 113.7734 113.9035 114.3329 114.4951 114.6785 114.8639 115.0246 115.1668 115.1861 115.4437 115.7270 115.8140 116.0749 116.4195 116.6592 116.8292 117.1841 117.4129 117.6297 117.8023 117.9956 118.2482 118.6246 118.7483 118.9213 119.3896 119.5229 119.7343 120.0242 120.1477 120.5520 120.7277 121.1600 121.3621 121.4297 121.7739 121.8770 122.1475 122.3794 122.7815 122.9175 123.1140 123.1894 123.6563 123.9051 124.1650 124.6615 124.9050 125.0930 125.3283 125.8086 126.3805 127.2480 127.4398 127.6800 127.9662 128.3357 128.8166 129.3713 129.9262 130.0167 130.3947 130.6826 130.8304 131.2527 131.3773 131.8104 132.2318 132.7818 133.0938 133.1702 133.5370 133.8337 134.1490 134.6949 135.1463 135.2472 135.6696 136.0027 136.3319 136.5929 136.9219 136.9713 137.5786 137.6920 137.9660 138.0831 138.5882 138.8301 139.1287 139.3597 139.6712 139.9295 140.3916 140.6733 141.3460 141.5204 141.7346 141.8344 142.2408 142.8103 143.1483 143.4674 144.3396 144.7418 145.3753 145.9121 146.1502 146.3461 146.6914 147.0859 147.3925 147.6986 148.4887 148.7822 149.1000 149.7236 149.8834 150.0863 150.5961 151.1171 151.2943 151.4763 152.0909 152.5647 152.8592 153.0037 153.3226 153.6696 153.7451 153.8231 154.1395 154.5850 154.8010 155.0436 155.3934 155.4135 155.6957 156.3136 156.4887 157.1309 157.3838 157.6620 158.1279 158.7754 159.0627 159.4218 159.5157 159.7441 160.0560 160.3907 161.0590 161.7038 162.2490 162.6465 163.4038 165.5243 167.7954 171.3163 177.1687 177.4412 182.5347 187.3136 187.8963 188.9183 189.2033 191.4120 193.7174 195.8109 198.0379 207.1978 246.5920 260.5686 260.8761 554.0771 620.4258 637.0624 638.6630 639.5802 640.2285 640.4114 641.4152 642.0611 643.4094 644.0863 646.3144 896.4589 1200.1343 -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 0.112636 -0.541875 -0.057276 -0.145065 -0.152324 -0.120131 -0.144058 -0.124451 -0.090289 -0.104241 -0.273387 0.296018 -0.259071 -0.069365 0.072934 0.079233 0.093832 0.072285 0.080274 0.055977 0.076586 0.095082 0.031721 0.077489 0.130875 0.104245 0.051333 0.070275 0.092503 0.084210 0.071426 0.158071 0.174529 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 15.8874 8.5419 7.0573 6.1451 6.1523 6.1201 6.1441 6.1245 6.0903 6.1042 6.2734 5.7040 6.2591 6.0694 0.9271 0.9208 0.9062 0.9277 0.9197 0.9440 0.9234 0.9049 0.9683 0.9225 0.8691 0.8958 0.9487 0.9297 0.9075 0.9158 0.9286 0.8419 0.8255 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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