Orca 5.0.4 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1386,.4407,.203;-.7963,.6824,1.0489;-1.638,.6465,-1.2876;-2.4318,-1.1233,.2331;-3.2126,1.3166,.7007;2.6332,-1.5989,-.0857;3.4803,.3474,-.8652;.3673,-.0608,.9176;1.2361,.3153,-.0216;2.5019,-.3965,-.3082;.4863,-1.1366,1.9369;4.6871,-.2724,-1.3657;3.3882,1.7815,-1.0526;-2.5591,.5742,-2.3834;-3.1504,-1.7143,1.3231;.9787,1.1681,-.6362;1.5171,-1.4337,2.0993;.0692,-.7966,2.8852;-.0709,-2.0253,1.6314;4.6203,-1.3537,-1.308;4.8461,.006,-2.4093;5.5586,.0502,-.7924;2.8693,2.0468,-1.9772;2.8908,2.2688,-.2168;4.3947,2.1929,-1.1074;-2.0169,.8945,-3.2693;-3.4118,1.2359,-2.2304;-2.9118,-.4467,-2.5314;-4.1293,-1.2529,1.4484;-2.5924,-1.6366,2.2562;-3.2815,-2.7645,1.0768; 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 913 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 700 ENuc 1249.6891211072 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 5.777e-05 Time for diagonalization 0.178 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.152 sec Total time needed 0.332 sec 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1386,.4407,.203;-.7963,.6824,1.0489;-1.638,.6465,-1.2876;-2.4318,-1.1233,.2331;-3.2126,1.3166,.7007;2.6332,-1.5989,-.0857;3.4803,.3474,-.8652;.3673,-.0608,.9176;1.2361,.3153,-.0216;2.5019,-.3965,-.3082;.4863,-1.1366,1.9369;4.6871,-.2724,-1.3657;3.3882,1.7815,-1.0526;-2.5591,.5742,-2.3834;-3.1504,-1.7143,1.3231;.9787,1.1681,-.6362;1.5171,-1.4337,2.0993;.0692,-.7966,2.8852;-.0709,-2.0253,1.6314;4.6203,-1.3537,-1.308;4.8461,.006,-2.4093;5.5586,.0502,-.7924;2.8693,2.0468,-1.9772;2.8908,2.2688,-.2168;4.3947,2.1929,-1.1074;-2.0169,.8945,-3.2693;-3.4118,1.2359,-2.2304;-2.9118,-.4467,-2.5314;-4.1293,-1.2529,1.4484;-2.5924,-1.6366,2.2562;-3.2815,-2.7645,1.0768; 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" 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1386,.4407,.203;-.7963,.6824,1.0489;-1.638,.6465,-1.2876;-2.4318,-1.1233,.2331;-3.2126,1.3166,.7007;2.6332,-1.5989,-.0857;3.4803,.3474,-.8652;.3673,-.0608,.9176;1.2361,.3153,-.0216;2.5019,-.3965,-.3082;.4863,-1.1366,1.9369;4.6871,-.2724,-1.3657;3.3882,1.7815,-1.0526;-2.5591,.5742,-2.3834;-3.1504,-1.7143,1.3231;.9787,1.1681,-.6362;1.5171,-1.4337,2.0993;.0692,-.7966,2.8852;-.0709,-2.0253,1.6314;4.6203,-1.3537,-1.308;4.8461,.006,-2.4093;5.5586,.0502,-.7924;2.8693,2.0468,-1.9772;2.8908,2.2688,-.2168;4.3947,2.1929,-1.1074;-2.0169,.8945,-3.2693;-3.4118,1.2359,-2.2304;-2.9118,-.4467,-2.5314;-4.1293,-1.2529,1.4484;-2.5924,-1.6366,2.2562;-3.2815,-2.7645,1.0768; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 2.1200 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 1919 GEPOL Volume 1542.6880 GEPOL Surface-area 952.4033 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1086.93227598 1249.68912111 -2336.62139709 -3974.62992120 1638.00852411 -0.03612048 -2169.82182441 1082.88954843 2.00373328 63.000005820541 63.000005820541 126.000011641082 -86.055084077903 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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43.9889 44.1338 44.3370 44.4903 44.6086 44.7537 45.0264 45.4149 45.6572 45.7668 46.2558 46.8658 47.0749 47.5710 47.7482 48.1036 48.5119 48.8050 49.0021 49.0973 49.7292 49.9036 50.2913 50.4567 50.6615 51.3582 51.8069 52.1950 52.3961 52.8813 53.0556 53.7792 53.9671 54.4882 54.8331 54.9373 55.5397 55.8704 56.2181 56.6181 56.7779 57.6091 57.9584 58.3663 58.8541 59.0784 59.5977 60.0382 60.6494 61.0053 61.2351 61.7808 62.0316 62.1965 62.6012 62.8513 63.1683 63.4933 64.3855 64.8339 65.1270 65.3159 65.7358 65.8337 66.3309 66.6131 66.9052 67.2797 67.9656 68.3089 68.8830 69.2505 69.3950 70.0943 70.5310 71.0029 71.3039 71.6711 71.9990 72.3026 72.4605 72.6817 72.8598 73.3074 73.6627 74.0285 74.2814 74.4811 74.9635 75.4793 75.8113 76.1169 76.7395 76.9950 77.4530 77.7751 77.9582 78.2653 78.4593 78.5706 78.6171 78.8451 78.9541 79.1225 79.4566 79.9865 80.3090 80.5320 80.6693 80.8838 80.9926 81.0804 81.3404 81.5672 81.6439 82.0364 82.0842 82.2108 82.3712 82.4915 82.7256 82.9333 83.2540 83.3267 83.6633 83.9911 84.1351 84.3468 84.7078 84.8465 84.9707 85.2278 85.4276 85.6566 85.7620 86.0992 86.3573 86.6199 87.2019 87.4993 87.6586 87.7362 87.9892 88.0290 88.3021 88.6661 88.7488 89.1039 89.4525 89.6876 90.1718 90.6827 90.8503 91.0228 91.1794 91.6433 91.7083 92.5657 92.7588 92.8513 93.0954 93.2829 93.7131 93.8009 94.0815 94.3181 95.0459 95.4537 95.5019 95.9821 96.3073 96.3911 96.6899 96.8836 96.9643 96.9883 97.2774 97.4285 97.6921 97.8766 97.9717 98.1999 98.2969 98.8112 98.9404 99.2258 99.4287 99.9244 100.3863 100.4880 100.9017 100.9606 101.0907 101.2112 101.3063 101.6615 101.8310 102.0485 102.4264 102.5000 103.2730 103.6994 103.8329 104.2734 104.5055 104.8165 106.0014 106.0522 106.3340 106.4182 106.7230 106.8492 107.4510 107.5713 107.7253 107.8280 108.1912 108.5450 108.6278 108.9177 109.4308 110.1660 110.4664 110.6574 111.0241 111.4088 111.4684 111.9342 112.0977 112.5564 112.5657 112.6805 112.7304 112.9157 113.1351 113.4302 114.0743 114.3575 114.5223 114.9849 115.0378 115.5174 115.8704 116.1319 116.2171 116.6638 117.0392 117.2647 117.4544 117.5436 117.6366 117.9979 118.1294 118.5157 118.5811 119.0959 119.1670 119.5514 120.1394 120.5235 121.0844 121.3548 121.8915 122.9416 123.1586 124.2695 124.3984 124.8202 125.1149 125.3286 125.7265 125.9770 126.1606 126.5026 126.6870 127.0697 127.4665 128.1887 128.6122 130.0334 130.8801 131.0752 131.6525 132.4051 132.5227 132.7389 132.9395 133.5338 134.1922 135.7792 136.2568 136.5491 136.7015 137.0868 137.1859 137.5465 137.8716 138.0692 138.2045 138.5110 138.9529 139.3400 139.5974 139.9752 140.5417 140.8605 141.0083 141.0831 141.4590 141.6201 141.8722 142.0300 142.2463 142.5879 143.1281 143.3665 143.5175 143.6962 144.0028 144.2243 144.5424 144.7339 144.9168 145.2510 145.6201 146.0234 146.1307 146.2617 146.3977 146.5958 146.8341 147.0871 147.4004 147.4329 148.0126 148.1093 148.3761 148.5259 149.0155 149.3368 149.4054 149.8444 149.9395 150.2954 150.6241 150.8749 151.1042 151.3445 151.6256 152.3579 152.4028 152.7150 152.7548 153.1437 153.4235 153.6917 153.8205 154.6919 155.0203 155.1268 155.4024 155.8240 155.8912 155.9341 156.2247 156.5844 157.2787 157.5611 157.7842 158.0661 159.1938 160.6976 161.6934 162.4796 162.9699 164.1032 164.3751 164.7392 165.2833 167.9278 168.4829 168.7587 169.6454 170.6153 171.0685 171.8803 174.0650 175.6766 176.3709 177.5631 177.8990 178.7105 179.6581 181.1919 182.1498 182.4959 183.2687 184.0617 186.2537 186.3981 186.6909 189.3853 190.1562 190.1883 190.6468 191.0993 191.3092 192.2292 194.1761 195.8776 196.2402 197.5563 198.3901 200.2563 200.4384 202.0038 204.1322 231.6269 231.9144 238.8849 468.9337 621.2963 638.4048 641.8962 642.2917 642.4649 647.0904 647.3886 649.0523 901.7276 1193.1266 1199.0357 1200.9423 1201.4433 1205.7918 -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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.921665 -0.342221 -0.329852 -0.346609 -0.616004 -0.549898 -0.116533 0.262335 -0.289069 0.367606 -0.265313 -0.172655 -0.190416 -0.112267 -0.115547 0.141301 0.107107 0.114014 0.115722 0.103496 0.113637 0.109186 0.118623 0.121750 0.107796 0.124062 0.117887 0.122548 0.125710 0.122020 0.129920 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 14.0783 8.3422 8.3299 8.3466 8.6160 8.5499 7.1165 5.7377 6.2891 5.6324 6.2653 6.1727 6.1904 6.1123 6.1155 0.8587 0.8929 0.8860 0.8843 0.8965 0.8864 0.8908 0.8814 0.8782 0.8922 0.8759 0.8821 0.8775 0.8743 0.8780 0.8701 15.0000 8.0000 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 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 0.9217 -0.3422 -0.3299 -0.3466 -0.6160 -0.5499 -0.1165 0.2623 -0.2891 0.3676 -0.2653 -0.1727 -0.1904 -0.1123 -0.1155 0.1413 0.1071 0.1140 0.1157 0.1035 0.1136 0.1092 0.1186 0.1218 0.1078 0.1241 0.1179 0.1225 0.1257 0.1220 0.1299 5.6186 2.1231 2.1024 2.0572 2.0066 1.9569 3.1662 3.7180 3.8664 4.1635 3.9564 3.8787 3.8975 3.8422 3.8310 1.0128 1.0217 1.0025 0.9956 1.0276 0.9881 0.9887 0.9848 0.9868 0.9947 0.9889 0.9930 0.9905 1.0007 0.9820 0.9883 5.6186 2.1231 2.1024 2.0572 2.0066 1.9569 3.1662 3.7180 3.8664 4.1635 3.9564 3.8787 3.8975 3.8422 3.8310 1.0128 1.0217 1.0025 0.9956 1.0276 0.9881 0.9887 0.9848 0.9868 0.9947 0.9889 0.9930 0.9905 1.0007 0.9820 0.9883 -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 1.1505 1.2075 1.1631 1.9729 0.8789 0.8720 0.8576 1.8098 1.3305 0.9063 0.9197 1.8178 0.9669 0.9956 0.9720 0.9866 0.9852 0.9706 0.9816 0.9803 0.9796 0.9798 0.9786 0.9821 0.9772 0.9746 0.9793 0.9807 0.9751 0.9759 0 1 0 2 0 3 0 4 1 7 2 13 3 14 5 9 6 9 6 11 6 12 7 8 7 10 8 9 8 15 10 16 10 17 10 18 11 19 11 20 11 21 12 22 12 23 12 24 13 25 13 26 13 27 14 28 14 29 14 30 -0.012712876 -1086.944988856962 11.29989 -10.61236 0.68752 -2.39498 2.55660 0.16162 -4.18660 3.12585 -1.06075 1.27436 3.23917