Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:-1.9249,.5092,.2606;-.4669,1.1484,.0322;-2.4547,.0159,-1.1561;-1.5638,-.8574,.9726;-2.7916,1.4698,.9628;3.5429,-.6875,1.2415;3.2099,-.9177,-.9525;.6443,.4998,-.464;.6722,.3887,-1.944;1.5571,.1269,.439;-3.0256,.9552,-2.0762;-2.5923,-1.6843,1.5372;2.8292,-.5344,.13;4.8036,-1.343,1.1287;1.6654,.1693,-2.3183;.3271,1.322,-2.391;.0031,-.4052,-2.2839;1.3577,.3273,1.4845;-3.3909,.3813,-2.924;-2.2789,1.669,-2.4263;-3.8588,1.4949,-1.6257;-3.2,-2.1387,.7549;-3.2312,-1.1149,2.2123;-2.0894,-2.4664,2.0998;5.2127,-1.3783,2.135;5.4886,-.7909,.4843;4.6962,-2.3607,.7517; 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 831 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 627 ENuc 1119.5786232794 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 4.969e-05 Time for diagonalization 0.136 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.069 sec Total time needed 0.206 sec 15 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:-1.9249,.5092,.2606;-.4669,1.1484,.0322;-2.4547,.0159,-1.1561;-1.5638,-.8574,.9726;-2.7916,1.4698,.9628;3.5429,-.6875,1.2415;3.2099,-.9177,-.9525;.6443,.4998,-.464;.6722,.3887,-1.944;1.5571,.1269,.439;-3.0256,.9552,-2.0762;-2.5923,-1.6843,1.5372;2.8292,-.5344,.13;4.8036,-1.343,1.1287;1.6654,.1693,-2.3183;.3271,1.322,-2.391;.0031,-.4052,-2.2839;1.3577,.3273,1.4845;-3.3909,.3813,-2.924;-2.2789,1.669,-2.4263;-3.8588,1.4949,-1.6257;-3.2,-2.1387,.7549;-3.2312,-1.1149,2.2123;-2.0895,-2.4664,2.0998;5.2127,-1.3783,2.135;5.4886,-.7909,.4843;4.6962,-2.3607,.7517; 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" 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:-1.9249,.5092,.2606;-.4669,1.1484,.0322;-2.4547,.0159,-1.1561;-1.5638,-.8574,.9726;-2.7916,1.4698,.9628;3.5429,-.6875,1.2415;3.2099,-.9177,-.9525;.6443,.4998,-.464;.6722,.3887,-1.944;1.5571,.1269,.439;-3.0256,.9552,-2.0762;-2.5923,-1.6843,1.5372;2.8292,-.5344,.13;4.8036,-1.343,1.1287;1.6654,.1693,-2.3183;.3271,1.322,-2.391;.0031,-.4052,-2.2839;1.3577,.3273,1.4845;-3.3909,.3813,-2.924;-2.2789,1.669,-2.4263;-3.8588,1.4949,-1.6257;-3.2,-2.1387,.7549;-3.2312,-1.1149,2.2123;-2.0894,-2.4664,2.0998;5.2127,-1.3783,2.135;5.4886,-.7909,.4843;4.6962,-2.3607,.7517; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O C H 2.1200 1.6280 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 1721 GEPOL Volume 1407.0634 GEPOL Surface-area 882.7994 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1067.48869488 1119.57862328 -2187.06731816 -3690.80163801 1503.73431985 -0.02994336 -2131.12527386 1063.63657897 2.00362165 59.000047125930 59.000047125930 118.000094251861 -82.898079027447 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 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87.9737 88.1404 88.3741 88.7258 89.0221 89.3525 89.6583 89.8997 90.1982 90.6157 91.2400 91.8156 91.9293 92.6313 92.7821 92.9325 92.9639 93.2138 93.6682 94.1500 94.6096 94.9222 95.4131 95.5103 95.9145 96.2758 96.3652 96.6722 96.9521 97.0253 97.1447 97.3791 97.5124 97.6470 97.8713 98.0515 98.3011 98.8267 99.2731 99.4143 100.2992 100.6270 101.0129 101.0840 101.3084 101.6461 101.8179 101.8580 102.1028 102.4796 102.9024 103.0737 103.4234 104.3013 105.2963 105.5720 106.1688 106.2659 106.5741 106.7966 106.9866 107.0976 107.5264 107.6140 107.9882 108.4578 108.5488 109.2766 109.5170 110.2913 111.1940 111.5500 111.8120 112.1455 112.2171 112.3498 112.5824 112.7314 112.8662 113.1456 113.4777 114.0995 114.1616 114.3270 114.8272 115.1325 115.3557 115.8468 116.4637 116.5469 116.7276 117.0654 117.4945 117.7597 118.1446 118.3875 118.6813 118.9418 119.4802 120.4228 120.6334 121.1347 122.6597 123.5117 124.3235 124.7758 125.0345 125.1595 125.7264 125.7790 126.2003 126.4055 126.6525 126.9146 127.0106 128.0277 129.3765 130.2387 131.6804 131.9870 132.4574 132.8164 133.5543 134.4020 135.1181 136.2776 136.5146 136.6815 137.1136 137.1765 137.5529 137.8208 137.9294 138.1623 138.7479 139.2816 139.3859 139.9086 140.8472 141.1007 141.2452 141.3769 141.6208 141.8362 142.1401 143.1886 143.3133 143.6647 143.6803 143.9412 144.3288 144.3711 144.4858 145.0279 145.1753 145.5587 145.8437 146.1516 146.1789 146.2899 146.4590 146.9906 147.3993 147.8660 148.1445 148.4206 148.7581 148.8584 149.1709 149.6077 149.8456 150.4083 151.3684 151.5144 151.9610 152.5942 152.8847 153.1078 153.3161 153.4489 153.6040 154.0268 154.6526 154.8818 155.1161 155.3620 155.4681 155.9182 156.1706 157.3809 157.5001 158.0600 160.3190 161.0996 162.4304 162.7257 163.8866 164.6657 164.8705 167.8929 168.1360 168.3733 169.2483 170.0122 171.5260 172.0278 172.3608 173.0476 175.4992 176.1802 176.3756 177.4997 178.5494 178.6560 179.5458 181.1599 181.7968 181.9804 182.7223 183.9435 185.4773 185.6179 185.9205 186.4777 186.7115 187.5894 190.0587 190.4400 190.9879 191.4694 191.5477 191.8902 193.5104 194.3628 195.3774 196.3423 197.6282 198.3123 199.8688 200.3453 202.0153 204.0988 204.7043 206.2250 231.0946 232.2204 238.6557 468.8465 621.3622 636.6921 640.9317 642.2564 642.4967 645.0067 647.6040 1192.8799 1197.7267 1200.7280 1201.5796 1204.8141 1207.2095 -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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.921802 -0.342048 -0.342104 -0.327378 -0.612500 -0.282815 -0.475557 0.267884 -0.265903 -0.268416 -0.112158 -0.114379 0.498787 -0.125941 0.117665 0.114563 0.116734 0.131615 0.128382 0.120380 0.124361 0.123884 0.118659 0.126143 0.127283 0.115403 0.115655 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 14.0782 8.3420 8.3421 8.3274 8.6125 8.2828 8.4756 5.7321 6.2659 6.2684 6.1122 6.1144 5.5012 6.1259 0.8823 0.8854 0.8833 0.8684 0.8716 0.8796 0.8756 0.8761 0.8813 0.8739 0.8727 0.8846 0.8843 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 0.9218 -0.3420 -0.3421 -0.3274 -0.6125 -0.2828 -0.4756 0.2679 -0.2659 -0.2684 -0.1122 -0.1144 0.4988 -0.1259 0.1177 0.1146 0.1167 0.1316 0.1284 0.1204 0.1244 0.1239 0.1187 0.1261 0.1273 0.1154 0.1157 5.6168 2.1241 2.0688 2.1022 2.0115 2.1179 2.0286 3.6890 3.9471 3.9353 3.8291 3.8378 4.1063 3.8687 1.0303 1.0003 1.0002 1.0237 0.9893 0.9845 1.0004 0.9896 0.9940 0.9886 0.9941 0.9929 0.9938 5.6168 2.1241 2.0688 2.1022 2.0115 2.1179 2.0286 3.6890 3.9471 3.9353 3.8291 3.8378 4.1063 3.8687 1.0303 1.0003 1.0002 1.0237 0.9893 0.9845 1.0004 0.9896 0.9940 0.9886 0.9941 0.9929 0.9938 -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 1.1303 1.1788 1.2084 1.9737 0.8811 0.8583 0.8696 1.1843 0.8746 1.8547 0.9587 1.7717 0.9841 0.9871 0.9608 1.0513 0.9841 0.9761 0.9760 0.9796 0.9784 0.9761 0.9765 0.9801 0.9794 0.9800 0 1 0 2 0 3 0 4 1 7 2 10 3 11 5 12 5 13 6 12 7 8 7 9 8 14 8 15 8 16 9 12 9 17 10 18 10 19 10 20 11 21 11 22 11 23 13 24 13 25 13 26 -0.010449808 -1067.499144692184 2.80672 -2.93343 -0.12672 -5.11516 4.02046 -1.09470 -4.34815 3.75557 -0.59258 1.25123 3.18038