Orca 5.0.2 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 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 S O O O N N C 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 H H H H H H H H H H H H H H H H H H 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.8216,1.5017,.5147;1.7047,-1.6975,.0493;.8139,.7351,1.247;.2747,-.9157,2.6722;-2.0081,.7608,-.9603;-1.3533,.3047,1.6636;2.47,-2.8906,-.313;3.9543,-2.4684,-.1878;3.8689,-1.1847,.5808;2.5327,-.8254,.6401;2.0751,-3.2667,-1.7245;2.1106,-3.9742,.6879;4.8346,-.3689,1.1402;2.1333,.3467,1.259;4.4396,.8124,1.7637;3.0969,1.1665,1.8246;-3.1027,-.1958,-1.1124;-.8016,.4251,-1.7147;-4.469,.3379,-.7184;.1026,1.6147,-1.996;-4.8907,1.5927,-1.4709;-.5734,2.7845,-2.7037;-.0633,-.0366,1.9156;-6.318,2.0062,-1.1479;-1.2116,2.4234,-4.0364;-2.3801,-.4443,2.3777;4.4113,-2.3083,-1.1684;4.5448,-3.2326,.3201;2.2911,-2.4583,-2.4247;1.0129,-3.5076,-1.7919;2.6358,-4.1451,-2.0464;1.0414,-4.1911,.6691;2.3823,-3.6841,1.7049;2.6434,-4.8962,.4519;5.8823,-.6383,1.0922;5.1801,1.4629,2.2091;2.7922,2.0854,2.31;-2.8926,-1.1249,-.5658;-3.132,-.4669,-2.171;-1.1377,.002,-2.6641;-.23,-.3696,-1.222;-5.1856,-.4648,-.919;-4.5212,.5196,.3582;.5577,1.9701,-1.0703;.9276,1.2424,-2.6119;-4.7936,1.4207,-2.5479;-4.2127,2.4157,-1.2328;-1.3268,3.2295,-2.0486;.1765,3.5637,-2.8649;-6.4427,2.2036,-.0811;-7.0318,1.2266,-1.4221;-6.6029,2.9135,-1.6829;-1.5893,3.3123,-4.5443;-2.0548,1.7409,-3.9166;-.4936,1.9452,-4.7067;-2.4863,-1.4583,1.9902;-3.3293,.0702,2.2625;-2.1567,-.4983,3.4424; 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 1628 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 1265 ENuc 2769.1799542002 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 5.281e-06 Time for diagonalization 0.555 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.269 sec Total time needed 0.832 sec 16 8 8 8 7 7 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.8216,1.5017,.5147;1.7047,-1.6975,.0493;.8139,.7351,1.247;.2747,-.9157,2.6722;-2.0081,.7608,-.9603;-1.3533,.3047,1.6636;2.47,-2.8906,-.313;3.9543,-2.4684,-.1878;3.8689,-1.1847,.5808;2.5327,-.8254,.6401;2.0751,-3.2667,-1.7245;2.1106,-3.9742,.6879;4.8346,-.3689,1.1402;2.1333,.3467,1.259;4.4396,.8124,1.7637;3.0969,1.1665,1.8246;-3.1027,-.1958,-1.1124;-.8016,.4251,-1.7147;-4.469,.3379,-.7184;.1025,1.6147,-1.996;-4.8907,1.5927,-1.4709;-.5734,2.7845,-2.7037;-.0633,-.0366,1.9156;-6.318,2.0062,-1.1479;-1.2116,2.4234,-4.0364;-2.3801,-.4443,2.3777;4.4113,-2.3083,-1.1684;4.5448,-3.2326,.3201;2.2911,-2.4583,-2.4247;1.0129,-3.5076,-1.7919;2.6358,-4.1451,-2.0464;1.0414,-4.1911,.6691;2.3823,-3.6841,1.7049;2.6434,-4.8962,.4519;5.8823,-.6383,1.0922;5.1801,1.4629,2.2091;2.7922,2.0854,2.31;-2.8926,-1.1249,-.5658;-3.132,-.4669,-2.171;-1.1377,.002,-2.6641;-.23,-.3696,-1.222;-5.1856,-.4648,-.919;-4.5212,.5196,.3582;.5577,1.9701,-1.0703;.9276,1.2424,-2.6119;-4.7936,1.4207,-2.5479;-4.2127,2.4157,-1.2328;-1.3268,3.2295,-2.0486;.1765,3.5637,-2.8649;-6.4427,2.2036,-.0811;-7.0318,1.2266,-1.4221;-6.6029,2.9135,-1.6829;-1.5893,3.3123,-4.5443;-2.0548,1.7409,-3.9166;-.4936,1.9452,-4.7067;-2.4863,-1.4583,1.9902;-3.3293,.0702,2.2625;-2.1567,-.4983,3.4424; 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 "1-OCTANOL" 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.8216,1.5017,.5147;1.7047,-1.6975,.0493;.8139,.7351,1.247;.2747,-.9157,2.6722;-2.0081,.7608,-.9603;-1.3533,.3047,1.6636;2.47,-2.8906,-.313;3.9543,-2.4684,-.1878;3.8689,-1.1847,.5808;2.5327,-.8254,.6401;2.0751,-3.2667,-1.7245;2.1106,-3.9742,.6879;4.8346,-.3689,1.1402;2.1333,.3467,1.259;4.4396,.8124,1.7637;3.0969,1.1665,1.8246;-3.1027,-.1958,-1.1124;-.8016,.4251,-1.7147;-4.469,.3379,-.7184;.1026,1.6147,-1.996;-4.8907,1.5927,-1.4709;-.5734,2.7845,-2.7037;-.0633,-.0366,1.9156;-6.318,2.0062,-1.1479;-1.2116,2.4234,-4.0364;-2.3801,-.4443,2.3777;4.4113,-2.3083,-1.1684;4.5448,-3.2326,.3201;2.2911,-2.4583,-2.4247;1.0129,-3.5076,-1.7919;2.6358,-4.1451,-2.0464;1.0414,-4.1911,.6691;2.3823,-3.6841,1.7049;2.6434,-4.8962,.4519;5.8823,-.6383,1.0922;5.1801,1.4629,2.2091;2.7922,2.0854,2.31;-2.8926,-1.1249,-.5658;-3.132,-.4669,-2.171;-1.1377,.002,-2.6641;-.23,-.3696,-1.222;-5.1856,-.4648,-.919;-4.5212,.5196,.3582;.5577,1.9701,-1.0703;.9276,1.2424,-2.6119;-4.7936,1.4207,-2.5479;-4.2127,2.4157,-1.2328;-1.3268,3.2295,-2.0486;.1765,3.5637,-2.8649;-6.4427,2.2036,-.0811;-7.0318,1.2266,-1.4221;-6.6029,2.9135,-1.6829;-1.5893,3.3123,-4.5443;-2.0548,1.7409,-3.9166;-.4936,1.9452,-4.7067;-2.4863,-1.4583,1.9902;-3.3293,.0702,2.2625;-2.1567,-.4983,3.4424; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 3340 GEPOL Volume 2758.6291 GEPOL Surface-area 1547.6200 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -1514.92517612 2769.17995420 -4284.10513032 -7577.59162862 3293.48649830 -0.02568489 -3024.02633829 1509.10116216 2.00385926 103.000049592625 103.000049592625 206.000099185250 -129.015902399567 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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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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155.0166 155.0963 155.1844 155.2751 155.3147 155.4215 155.8241 156.1018 156.2919 156.4433 156.6199 156.9819 157.1244 157.3951 157.4751 157.4873 157.9675 158.0152 158.1277 158.3929 158.5240 158.7044 158.7865 158.9939 159.2873 159.4907 159.6933 159.7633 159.8774 159.9878 160.4209 160.5026 161.3751 161.4922 162.5311 162.9948 163.3984 163.4863 163.7708 164.4188 164.5622 165.0931 166.0476 167.8264 168.7081 169.4676 170.3989 172.5094 173.1497 176.3563 177.6471 177.8903 178.5741 180.8875 182.3251 186.4826 186.9981 188.0551 188.8748 189.5655 190.2835 191.0495 192.7575 193.2170 193.6872 194.3612 195.4797 196.2194 196.8262 198.2198 203.5593 205.0118 207.0252 207.8915 208.7668 252.3590 255.2083 263.0615 552.2996 617.7970 624.3698 633.1641 633.5111 634.8289 638.0462 639.3289 639.4125 641.1842 642.3461 642.5972 643.1920 644.1012 645.1402 646.1014 646.7697 647.3404 647.5711 650.7150 657.3574 893.7127 897.9450 1199.1703 1212.3646 1216.9701 -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 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 S O O O N N C 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 H H H H H H H H H H H H H H H H H H 0.016338 -0.362166 -0.312712 -0.480739 -0.127987 -0.158047 0.354522 -0.134275 -0.096721 0.340288 -0.308876 -0.319601 -0.180086 0.043313 -0.158303 -0.201570 -0.135100 -0.137592 -0.120002 -0.140083 -0.062238 -0.098868 0.470657 -0.284788 -0.274994 -0.185252 0.092551 0.098778 0.098731 0.100266 0.107029 0.099150 0.108801 0.100521 0.148620 0.155143 0.146685 0.110592 0.102521 0.108396 0.100461 0.075164 0.069415 0.077618 0.081958 0.059667 0.048033 0.051483 0.073048 0.079041 0.078370 0.089974 0.093200 0.073366 0.083810 0.117539 0.108220 0.116735 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 S O O O N N C 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 H H H H H H H H H H H H H H H H H H 15.9837 8.3622 8.3127 8.4807 7.1280 7.1580 5.6455 6.1343 6.0967 5.6597 6.3089 6.3196 6.1801 5.9567 6.1583 6.2016 6.1351 6.1376 6.1200 6.1401 6.0622 6.0989 5.5293 6.2848 6.2750 6.1853 0.9074 0.9012 0.9013 0.8997 0.8930 0.9008 0.8912 0.8995 0.8514 0.8449 0.8533 0.8894 0.8975 0.8916 0.8995 0.9248 0.9306 0.9224 0.9180 0.9403 0.9520 0.9485 0.9270 0.9210 0.9216 0.9100 0.9068 0.9266 0.9162 0.8825 0.8918 0.8833 16.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 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 0.0163 -0.3622 -0.3127 -0.4807 -0.1280 -0.1580 0.3545 -0.1343 -0.0967 0.3403 -0.3089 -0.3196 -0.1801 0.0433 -0.1583 -0.2016 -0.1351 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16 4 17 5 22 5 25 6 7 6 10 6 11 7 8 7 26 7 27 8 9 8 12 9 13 10 28 10 29 10 30 11 31 11 32 11 33 12 14 12 34 13 15 14 15 14 35 15 36 16 18 16 37 16 38 17 19 17 39 17 40 18 20 18 41 18 42 19 21 19 43 19 44 20 23 20 45 20 46 21 24 21 47 21 48 23 49 23 50 23 51 24 52 24 53 24 54 25 55 25 56 25 57 -0.032570400 -1514.957746524380 -22.39717 22.50222 0.10505 -2.45859 1.37451 -1.08408 -25.45476 23.89610 -1.55865 1.90149 4.83320