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:-1.6381,.7207,-.2794;-.6768,-.2461,-1.16;-3.0056,.5158,-1.0401;-1.6949,-.0851,1.0852;-1.2536,2.1393,-.2029;3.233,.4708,1.2447;3.3209,-1.3341,-.0686;.6033,-.6209,-.8911;1.004,-1.779,-1.7402;1.3505,.0205,.0207;-3.648,-.7542,-1.2062;-1.8809,.5532,2.3562;2.7145,-.3759,.3566;4.564,.2264,1.6874;1.1489,-2.6747,-1.1363;1.9363,-1.5856,-2.2663;.232,-1.9914,-2.4769;.9709,.8871,.5459;-3.0784,-1.397,-1.8769;-4.6206,-.5536,-1.6481;-3.7915,-1.2582,-.2505;-1.3396,-.0368,3.0915;-2.9401,.5666,2.6091;-1.4952,1.5713,2.3616;4.7841,1.0033,2.4149;5.2786,.2949,.8667;4.6592,-.7479,2.1673; 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 1125.9121170072 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 5.635e-05 Time for diagonalization 0.140 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.083 sec Total time needed 0.225 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:-1.6381,.7207,-.2794;-.6768,-.2461,-1.16;-3.0056,.5158,-1.0401;-1.6949,-.0851,1.0852;-1.2536,2.1393,-.2029;3.233,.4708,1.2447;3.3209,-1.3341,-.0686;.6033,-.6209,-.8911;1.004,-1.779,-1.7402;1.3505,.0205,.0207;-3.648,-.7542,-1.2062;-1.8809,.5532,2.3562;2.7145,-.3759,.3566;4.564,.2264,1.6874;1.1489,-2.6747,-1.1363;1.9363,-1.5856,-2.2663;.232,-1.9914,-2.4769;.9709,.8871,.5459;-3.0784,-1.397,-1.8769;-4.6206,-.5536,-1.6481;-3.7915,-1.2582,-.2505;-1.3396,-.0368,3.0915;-2.9401,.5666,2.6091;-1.4952,1.5713,2.3616;4.7841,1.0033,2.4149;5.2786,.2949,.8667;4.6592,-.7479,2.1673; 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:-1.6381,.7207,-.2794;-.6768,-.2461,-1.16;-3.0056,.5158,-1.0401;-1.6949,-.0851,1.0852;-1.2536,2.1393,-.2029;3.233,.4708,1.2447;3.3209,-1.3341,-.0686;.6033,-.6209,-.8911;1.004,-1.779,-1.7402;1.3505,.0205,.0207;-3.648,-.7542,-1.2062;-1.8809,.5532,2.3562;2.7145,-.3759,.3566;4.564,.2264,1.6874;1.1489,-2.6747,-1.1363;1.9363,-1.5856,-2.2663;.232,-1.9914,-2.4769;.9709,.8871,.5459;-3.0784,-1.397,-1.8769;-4.6206,-.5536,-1.6481;-3.7915,-1.2582,-.2505;-1.3396,-.0368,3.0915;-2.9401,.5666,2.6091;-1.4952,1.5713,2.3616;4.7841,1.0033,2.4149;5.2786,.2949,.8667;4.6592,-.7479,2.1673; 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 1687 GEPOL Volume 1392.8062 GEPOL Surface-area 873.9738 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1067.48935800 1125.91211701 -2193.40147501 -3703.46173831 1510.06026331 -0.03015043 -2131.12876402 1063.63940602 2.00361960 59.000041560076 59.000041560076 118.000083120152 -82.901897779957 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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88.2143 88.3189 88.6000 88.9326 89.4407 90.0807 90.3930 90.7011 90.8809 91.3712 91.5016 91.6641 91.8626 92.7716 92.9583 93.1045 93.4782 93.5994 93.7122 93.9347 94.1720 94.3937 94.7279 94.8745 95.4975 95.7420 95.9571 96.4628 96.6331 96.7643 97.0132 97.1364 97.4366 97.5365 97.7105 98.1313 98.4312 98.5848 99.0176 99.6250 100.5115 100.6624 101.1647 101.2187 101.4016 101.5263 101.6727 101.9451 102.3015 102.7212 103.4776 103.8674 103.9938 105.2703 105.6192 105.8969 106.2442 106.3178 106.4363 106.6137 106.8589 107.0915 107.5322 107.7235 107.8920 108.5975 108.9356 109.2860 109.9648 110.2267 111.2982 111.4880 111.6496 111.7420 112.1869 112.2240 112.5671 112.9334 113.2095 113.4107 113.9612 114.1062 114.1562 114.3385 114.5005 114.7955 115.4300 115.5681 116.1798 116.7145 117.0445 117.2314 117.4172 117.6913 118.2109 118.3730 118.5923 118.7108 119.1620 121.0950 121.5208 122.1573 122.8777 123.3504 123.5047 124.5439 124.9512 125.3099 125.4589 126.0928 126.5330 126.7771 126.9211 126.9895 127.5527 128.6835 129.3492 130.3311 131.8019 131.9432 132.2683 132.6953 134.5748 134.6343 135.3682 136.3044 136.6744 136.8345 137.0052 137.2144 137.4414 137.8585 137.8681 138.0180 138.6284 139.1370 139.2026 139.5789 140.7677 141.1115 141.2726 141.6168 141.6657 141.8449 142.1883 143.0535 143.5088 143.6548 143.8522 143.9768 144.2194 144.4251 144.8590 145.2319 145.3635 145.5006 146.0100 146.0715 146.2554 146.3041 146.3679 146.7782 146.9088 147.4101 147.7297 148.4213 148.7634 149.0193 149.1555 149.6616 150.1683 150.5776 151.2895 151.5620 151.9545 152.4571 152.8863 152.9822 153.1586 153.3213 153.5674 154.1410 154.5196 154.7132 154.9810 155.1528 155.5034 155.6732 156.4315 156.6734 157.6500 158.1984 160.6961 161.6791 162.4337 162.8490 163.4992 164.9696 165.1359 167.1500 168.0450 168.3675 169.4328 170.0197 171.7845 172.1030 172.5174 174.3416 175.5318 176.1874 176.9291 177.6350 178.4462 178.6029 180.3786 180.5696 181.4721 182.1760 182.7757 183.2021 185.1145 185.5217 185.6495 186.7722 187.3305 187.7025 189.8463 190.3117 190.8692 191.0221 191.6335 192.2163 192.9268 194.5600 195.6977 196.7567 197.9613 198.5420 199.7690 201.0393 202.1521 203.9483 204.8874 206.3410 229.6522 233.3830 238.8456 470.0315 622.9908 636.6415 640.9258 642.0847 642.7378 645.4412 648.7541 1194.5565 1198.3402 1201.0096 1202.2524 1205.3502 1207.0958 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 0.904090 -0.300848 -0.341306 -0.335592 -0.601581 -0.287389 -0.482923 0.287329 -0.224107 -0.274407 -0.104875 -0.091564 0.469972 -0.125542 0.108354 0.104544 0.104868 0.104747 0.119867 0.127355 0.118879 0.123503 0.127084 0.114741 0.126203 0.115348 0.113249 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 14.0959 8.3008 8.3413 8.3356 8.6016 8.2874 8.4829 5.7127 6.2241 6.2744 6.1049 6.0916 5.5300 6.1255 0.8916 0.8955 0.8951 0.8953 0.8801 0.8726 0.8811 0.8765 0.8729 0.8853 0.8738 0.8847 0.8868 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 0.9041 -0.3008 -0.3413 -0.3356 -0.6016 -0.2874 -0.4829 0.2873 -0.2241 -0.2744 -0.1049 -0.0916 0.4700 -0.1255 0.1084 0.1045 0.1049 0.1047 0.1199 0.1274 0.1189 0.1235 0.1271 0.1147 0.1262 0.1153 0.1132 5.6086 2.1650 2.1324 2.0594 2.0080 2.1071 2.0285 3.7631 3.9337 3.8230 3.8346 3.8174 4.1757 3.8703 1.0048 1.0080 1.0134 1.0499 0.9911 0.9897 0.9914 0.9881 0.9890 1.0035 0.9948 0.9930 0.9942 5.6086 2.1650 2.1324 2.0594 2.0080 2.1071 2.0285 3.7631 3.9337 3.8230 3.8346 3.8174 4.1757 3.8703 1.0048 1.0080 1.0134 1.0499 0.9911 0.9897 0.9914 0.9881 0.9890 1.0035 0.9948 0.9930 0.9942 -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 1.0717 1.2691 1.1718 1.9463 1.0367 0.8551 0.8538 1.1932 0.8781 1.8569 0.9488 1.7120 0.9684 0.9788 0.9978 1.0841 0.9875 0.9794 0.9771 0.9749 0.9777 0.9798 0.9744 0.9802 0.9805 0.9802 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 -0.010394055 -1067.499752054680 2.77761 -3.91931 -1.14171 -6.53049 5.14043 -1.39006 4.35092 -3.35619 0.99473 2.05554 5.22477