Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O O N C C C C 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 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.5877,3.3894,.4805;-1.241,-1.6913,-.6053;-2.4968,-.8246,1.0234;3.1627,.6793,.8544;.7456,-4.2724,-1.0333;-3.0911,1.4272,-.9466;-4.1605,.4516,-1.2914;-2.7165,-.0242,-1.2315;-2.9082,2.0029,.4209;-1.5996,2.4478,.9025;-5.1852,.0049,-.2788;-4.7233,.5319,-2.6915;-2.187,-.8534,-.1405;-1.3153,2.4207,2.3789;-.3815,2.3369,.0247;-.5678,-2.4928,.3581;.391,-1.6931,1.2098;.1614,-3.4887,-.4305;1.362,-.9144,.5891;.2816,-1.7263,2.591;2.2283,-.1636,1.3712;1.1584,-.973,3.3599;2.1317,-.1945,2.7586;3.6953,.4813,-.3926;4.203,-.7501,-.7875;3.7788,1.5861,-1.2273;4.7949,-.8669,-2.0368;4.3876,1.4579,-2.4681;4.8921,.2325,-2.88;-2.7925,2.1012,-1.7428;-2.2458,-.2073,-2.1899;-3.6326,1.6949,1.1718;-6.0248,.703,-.282;-5.5773,-.978,-.5464;-4.8181,-.0582,.7417;-5.0964,-.4399,-3.0198;-3.9767,.8645,-3.414;-5.5554,1.2378,-2.7278;-2.2289,2.4639,2.9728;-.6786,3.2584,2.6712;-.7883,1.5014,2.6418;.0507,1.3392,.1065;.3853,3.0494,.3363;-.6013,2.5214,-1.026;-1.2786,-3.0307,.9936;1.4287,-.8861,-.4923;-.4825,-2.3298,3.0638;1.0818,-.9902,4.439;2.8131,.3973,3.3569;4.1459,-1.6098,-.131;3.3809,2.5395,-.9022;5.1903,-1.8255,-2.3471;4.4617,2.3223,-3.1155;5.3627,.1347,-3.8495; 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 1696 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1249 ENuc 2792.4336400212 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 1 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 5.881e-06 Time for diagonalization 0.508 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.406 sec Total time needed 0.930 sec 8 8 8 8 7 6 6 6 6 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 1 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.5877,3.3894,.4805;-1.241,-1.6913,-.6053;-2.4968,-.8246,1.0234;3.1627,.6793,.8544;.7456,-4.2724,-1.0333;-3.0911,1.4272,-.9466;-4.1605,.4516,-1.2914;-2.7165,-.0242,-1.2315;-2.9082,2.0029,.4209;-1.5996,2.4478,.9025;-5.1852,.0049,-.2788;-4.7233,.5319,-2.6915;-2.187,-.8534,-.1405;-1.3153,2.4207,2.3789;-.3815,2.3369,.0247;-.5678,-2.4928,.3581;.391,-1.6931,1.2098;.1614,-3.4887,-.4305;1.362,-.9144,.5891;.2816,-1.7263,2.591;2.2283,-.1636,1.3712;1.1584,-.973,3.3599;2.1317,-.1945,2.7586;3.6953,.4813,-.3926;4.203,-.7501,-.7875;3.7788,1.5861,-1.2273;4.7949,-.8669,-2.0368;4.3876,1.4579,-2.4681;4.8921,.2325,-2.88;-2.7925,2.1012,-1.7428;-2.2458,-.2073,-2.1899;-3.6326,1.6949,1.1718;-6.0248,.703,-.282;-5.5773,-.978,-.5464;-4.8181,-.0582,.7417;-5.0964,-.4399,-3.0198;-3.9767,.8645,-3.414;-5.5554,1.2378,-2.7278;-2.2289,2.4639,2.9728;-.6786,3.2584,2.6712;-.7883,1.5014,2.6418;.0507,1.3392,.1065;.3853,3.0494,.3363;-.6013,2.5214,-1.026;-1.2786,-3.0307,.9936;1.4287,-.8861,-.4923;-.4825,-2.3298,3.0638;1.0818,-.9902,4.439;2.8131,.3973,3.3569;4.1459,-1.6097,-.131;3.3809,2.5395,-.9022;5.1903,-1.8255,-2.3471;4.4617,2.3223,-3.1155;5.3627,.1347,-3.8495; 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" 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.5877,3.3894,.4805;-1.241,-1.6913,-.6053;-2.4968,-.8246,1.0234;3.1627,.6793,.8544;.7456,-4.2724,-1.0333;-3.0911,1.4272,-.9466;-4.1605,.4516,-1.2914;-2.7165,-.0242,-1.2315;-2.9082,2.0029,.4209;-1.5996,2.4478,.9025;-5.1852,.0049,-.2788;-4.7233,.5319,-2.6915;-2.187,-.8534,-.1405;-1.3153,2.4207,2.3789;-.3815,2.3369,.0247;-.5678,-2.4928,.3581;.391,-1.6931,1.2098;.1614,-3.4887,-.4305;1.362,-.9144,.5891;.2816,-1.7263,2.591;2.2283,-.1636,1.3712;1.1584,-.973,3.3599;2.1317,-.1945,2.7586;3.6953,.4813,-.3926;4.203,-.7501,-.7875;3.7788,1.5861,-1.2273;4.7949,-.8669,-2.0368;4.3876,1.4579,-2.4681;4.8921,.2325,-2.88;-2.7925,2.1012,-1.7428;-2.2458,-.2073,-2.1899;-3.6326,1.6949,1.1718;-6.0248,.703,-.282;-5.5773,-.978,-.5464;-4.8181,-.0582,.7417;-5.0964,-.4399,-3.0198;-3.9767,.8645,-3.414;-5.5554,1.2378,-2.7278;-2.2289,2.4639,2.9728;-.6786,3.2584,2.6712;-.7883,1.5014,2.6418;.0507,1.3392,.1065;.3853,3.0494,.3363;-.6013,2.5214,-1.026;-1.2786,-3.0307,.9936;1.4287,-.8861,-.4923;-.4825,-2.3298,3.0638;1.0818,-.9902,4.439;2.8131,.3973,3.3569;4.1459,-1.6098,-.131;3.3809,2.5395,-.9022;5.1903,-1.8255,-2.3471;4.4617,2.3223,-3.1155;5.3627,.1347,-3.8495; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 3184 GEPOL Volume 2756.9068 GEPOL Surface-area 1572.4692 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.9s -1285.32807138 2792.43364002 -4077.76171140 -7298.82203728 3221.06032588 -0.03440544 -2565.00701901 1279.67894762 2.00441449 104.000087775092 104.000087775092 208.000175550183 -124.707638509445 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 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 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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169.2256 169.8741 170.0495 171.9231 172.2638 172.6912 172.8078 172.9504 173.9785 174.7147 176.4141 177.6547 178.9210 179.6890 181.2994 182.7895 185.4199 186.0774 186.8771 187.0905 187.5215 189.7271 190.0270 191.0767 192.0754 192.8060 192.9745 193.4796 195.4060 195.4691 197.0700 199.6416 202.2577 202.6884 205.0866 207.1912 207.6190 618.5915 622.8129 625.1388 625.3941 630.7390 631.8744 632.6542 633.3383 634.1524 634.7548 635.1716 635.8861 636.6788 637.1036 637.8945 641.0487 642.3047 643.7171 647.5992 647.8701 650.9261 651.7460 657.4439 658.1117 876.6124 1202.6108 1207.2780 1213.8358 1216.1866 -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 O O O O N C C C C 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 -0.456215 -0.283756 -0.442188 -0.322040 -0.087927 -0.100653 0.082223 -0.064516 0.124100 0.209784 -0.286798 -0.256566 0.338821 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0.8407 0.8417 0.8418 8.0000 8.0000 8.0000 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 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 -0.4562 -0.2838 -0.4422 -0.3220 -0.0879 -0.1007 0.0822 -0.0645 0.1241 0.2098 -0.2868 -0.2566 0.3388 -0.2435 -0.2729 0.4354 0.0075 -0.2329 -0.2035 -0.1911 0.2496 -0.1161 -0.2410 0.2996 -0.2086 -0.2509 -0.1357 -0.1185 -0.1824 0.1067 0.0932 0.1200 0.1026 0.1008 0.0944 0.0970 0.0883 0.0965 0.0939 0.1003 0.0664 0.0646 0.1075 0.1043 0.1390 0.1513 0.1428 0.1573 0.1456 0.1559 0.1467 0.1593 0.1583 0.1582 1.9573 2.1282 2.0552 2.0666 3.1122 3.8058 3.8232 3.8638 3.9219 3.8161 3.8963 3.8932 4.1465 3.9392 3.9480 3.7366 3.6118 4.0828 3.8710 3.9395 3.7099 3.8909 3.9844 3.6733 3.9316 4.0061 3.8841 3.8816 3.9094 1.0189 1.0301 0.9977 0.9987 0.9997 1.0199 1.0023 1.0049 1.0022 1.0104 1.0053 1.0103 1.0131 1.0037 1.0098 1.0159 1.0163 1.0057 0.9901 1.0073 0.9987 1.0080 0.9900 0.9895 0.9906 1.9573 2.1282 2.0552 2.0666 3.1122 3.8058 3.8232 3.8638 3.9219 3.8161 3.8963 3.8932 4.1465 3.9392 3.9480 3.7366 3.6118 4.0828 3.8710 3.9395 3.7099 3.8909 3.9844 3.6733 3.9316 4.0061 3.8841 3.8816 3.9094 1.0189 1.0301 0.9977 0.9987 0.9997 1.0199 1.0023 1.0049 1.0022 1.0104 1.0053 1.0103 1.0131 1.0037 1.0098 1.0159 1.0163 1.0057 0.9901 1.0073 0.9987 1.0080 0.9900 0.9895 0.9906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9378 0.8913 1.1326 0.8512 1.8576 0.9645 0.9298 3.0566 0.9742 0.8501 0.9015 1.0046 0.9053 0.9394 0.9336 1.0113 1.0270 1.0254 0.9933 0.9414 0.9457 0.9893 0.9891 0.9929 0.9940 0.9844 0.9925 0.9948 0.9955 0.9770 0.9725 0.9932 0.9978 0.8876 0.9371 0.9757 1.3281 1.3750 1.3663 0.9617 1.4139 0.9885 1.3635 1.4377 0.9901 0.9902 1.3486 1.3817 1.4220 0.9748 1.4291 0.9821 1.4106 0.9763 1.4068 0.9772 0.9815 0 8 0 9 1 12 1 15 2 12 3 20 3 23 4 17 5 6 5 7 5 8 5 29 6 7 6 10 6 11 7 12 7 30 8 9 8 31 9 13 9 14 10 32 10 33 10 34 11 35 11 36 11 37 13 38 13 39 13 40 14 41 14 42 14 43 15 16 15 17 15 44 16 18 16 19 18 20 18 45 19 21 19 46 20 22 21 22 21 47 22 48 23 24 23 25 24 26 24 49 25 27 25 50 26 28 26 51 27 28 27 52 28 53 -0.031621779 -1285.359693161388 -16.30939 15.96552 -0.34387 13.29499 -13.13681 0.15817 -3.07829 3.05428 -0.02401 0.37927 0.96402