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:-1.8632,.2016,.3657;-.5906,.5527,-.5741;-3.0349,.9185,-.4235;-2.1696,-1.3315,.1425;-1.6608,.5315,1.7861;3.4436,-1.6248,-.4137;3.4796,.2609,.7806;.6944,.6147,-.0832;1.0321,1.8916,.6028;1.4777,-.4419,-.325;-3.062,2.3443,-.5747;-2.429,-1.9072,-1.1439;2.8813,-.5269,.0836;4.8126,-1.8601,-.0956;2.0353,2.2285,.3568;.9825,1.775,1.6869;.327,2.671,.3183;1.0665,-1.287,-.8634;-2.3386,2.6661,-1.3237;-2.8631,2.8523,.3693;-4.0622,2.6052,-.9107;-1.6722,-1.6233,-1.8755;-3.4139,-1.6167,-1.5075;-2.4024,-2.9859,-1.0126;5.0743,-2.7992,-.576;4.967,-1.9544,.9799;5.4571,-1.0702,-.4831; 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 1119.0510140866 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 5.745e-05 Time for diagonalization 0.139 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.067 sec Total time needed 0.208 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:-1.8632,.2016,.3657;-.5906,.5527,-.5741;-3.0349,.9185,-.4235;-2.1696,-1.3315,.1425;-1.6608,.5315,1.7861;3.4436,-1.6248,-.4137;3.4796,.2609,.7806;.6944,.6147,-.0832;1.0321,1.8916,.6028;1.4777,-.4419,-.325;-3.062,2.3443,-.5747;-2.429,-1.9072,-1.1439;2.8813,-.5269,.0836;4.8126,-1.8601,-.0956;2.0353,2.2285,.3568;.9825,1.775,1.6869;.327,2.671,.3183;1.0665,-1.287,-.8634;-2.3386,2.6661,-1.3237;-2.8631,2.8523,.3693;-4.0622,2.6052,-.9107;-1.6722,-1.6233,-1.8755;-3.414,-1.6167,-1.5075;-2.4024,-2.9859,-1.0126;5.0743,-2.7992,-.576;4.967,-1.9544,.9799;5.4571,-1.0702,-.4831; 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:-1.8632,.2016,.3657;-.5906,.5527,-.5741;-3.0349,.9185,-.4235;-2.1696,-1.3315,.1425;-1.6608,.5315,1.7861;3.4436,-1.6248,-.4137;3.4796,.2609,.7806;.6944,.6147,-.0832;1.0321,1.8916,.6028;1.4777,-.4419,-.325;-3.062,2.3443,-.5747;-2.429,-1.9072,-1.1439;2.8813,-.5269,.0836;4.8126,-1.8601,-.0956;2.0353,2.2285,.3568;.9825,1.775,1.6869;.327,2.671,.3183;1.0665,-1.287,-.8634;-2.3386,2.6661,-1.3237;-2.8631,2.8523,.3693;-4.0622,2.6052,-.9107;-1.6722,-1.6233,-1.8755;-3.4139,-1.6167,-1.5075;-2.4024,-2.9859,-1.0126;5.0743,-2.7992,-.576;4.967,-1.9544,.9799;5.4571,-1.0702,-.4831; 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 1705 GEPOL Volume 1406.7057 GEPOL Surface-area 884.5357 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1067.48914111 1119.05101409 -2186.54015520 -3689.79132547 1503.25117027 -0.03123510 -2131.12587840 1063.63673729 2.00362192 59.000016750017 59.000016750017 118.000033500035 -82.897599612844 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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87.8538 88.0333 88.3823 88.4868 89.1764 89.7120 90.0947 90.2656 90.4851 90.6574 91.2162 91.5647 92.3422 92.8916 92.9496 93.1456 93.2722 93.4489 93.6669 94.0884 94.4164 95.0853 95.2520 95.3856 95.9496 96.0264 96.1316 96.3955 96.7128 97.0868 97.3397 97.4132 97.7771 97.9025 98.0296 98.1665 98.2815 98.5822 98.9557 99.4726 100.4159 100.8513 100.8695 101.1944 101.5410 101.5842 101.6839 102.3272 102.3927 102.5531 103.2427 103.4479 103.6586 104.2517 105.5055 105.8585 106.2603 106.3454 106.4751 106.5804 106.6782 106.7227 107.2299 107.3301 108.1760 108.2851 108.5783 109.0773 109.2751 110.6074 111.0977 111.5379 111.7087 111.9019 112.0865 112.4335 112.5958 112.9629 113.0580 113.1805 113.8481 114.1259 114.2738 114.4106 114.5326 115.2429 115.6813 116.3850 116.6438 116.8294 116.9100 117.1954 117.6217 117.7835 117.8652 118.3815 118.7634 118.8642 118.9478 120.3672 120.8140 121.6746 122.9419 123.5337 124.1653 124.3444 124.6787 125.0179 125.8473 125.9392 126.1422 126.4273 126.4929 126.7419 127.0586 128.3873 129.3952 130.1945 131.5596 132.3958 132.5805 132.7877 133.8229 134.4420 134.9727 136.0882 136.6101 136.6986 136.9528 137.0352 137.2664 137.5150 137.8403 138.0299 138.7987 138.8467 139.0019 139.5168 140.7532 141.0437 141.1728 141.5509 141.6300 142.3108 142.4651 143.0207 143.2855 143.6047 143.8133 144.0042 144.2463 144.4357 144.7189 144.9092 145.2157 145.5402 145.7494 146.0028 146.1748 146.3000 146.4490 146.9740 147.4224 147.6011 148.0415 148.5466 148.6866 149.2393 149.4163 149.6795 150.1603 150.4673 150.9960 151.5437 151.7350 152.1210 152.9013 152.9681 153.2611 153.5863 153.7841 154.0384 154.7601 154.8432 155.0721 155.1021 155.5027 155.9380 156.5269 157.0024 157.6229 158.1496 160.4809 160.8422 161.8160 163.3638 164.3591 164.7332 165.4616 167.3581 168.1383 168.4094 169.2866 170.0707 171.2188 172.1144 172.3374 173.1527 175.7254 176.5585 176.8380 177.6235 178.5054 178.7877 179.6840 180.3822 181.3230 181.8628 182.6852 183.5859 185.3608 185.5147 185.5392 186.2318 187.2219 187.6762 189.6209 190.6045 190.9458 191.5749 191.6949 191.9571 193.5867 195.2995 195.3934 195.6034 197.8641 198.3686 200.0002 200.2856 201.3561 203.8685 204.7001 206.1698 229.8510 233.0434 238.9878 468.6569 621.2353 637.0349 640.8186 641.9919 642.2344 645.1702 647.8736 1194.6700 1197.9211 1200.4262 1201.3199 1205.1954 1207.3478 -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 0.925603 -0.346284 -0.334195 -0.344577 -0.605571 -0.285010 -0.475430 0.256168 -0.236932 -0.263171 -0.112806 -0.110639 0.484400 -0.124185 0.114223 0.117143 0.110369 0.131511 0.122185 0.120843 0.130458 0.117175 0.123543 0.128125 0.126820 0.114961 0.115275 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 14.0744 8.3463 8.3342 8.3446 8.6056 8.2850 8.4754 5.7438 6.2369 6.2632 6.1128 6.1106 5.5156 6.1242 0.8858 0.8829 0.8896 0.8685 0.8778 0.8792 0.8695 0.8828 0.8765 0.8719 0.8732 0.8850 0.8847 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 0.9256 -0.3463 -0.3342 -0.3446 -0.6056 -0.2850 -0.4754 0.2562 -0.2369 -0.2632 -0.1128 -0.1106 0.4844 -0.1242 0.1142 0.1171 0.1104 0.1315 0.1222 0.1208 0.1305 0.1172 0.1235 0.1281 0.1268 0.1150 0.1153 5.6071 2.0643 2.0953 2.1170 2.0055 2.1153 2.0303 3.7389 3.9466 3.9725 3.8357 3.8365 4.1245 3.8686 1.0141 1.0066 1.0046 1.0181 0.9904 0.9916 0.9904 0.9898 0.9933 0.9898 0.9944 0.9942 0.9930 5.6071 2.0643 2.0953 2.1170 2.0055 2.1153 2.0303 3.7389 3.9466 3.9725 3.8357 3.8365 4.1245 3.8686 1.0141 1.0066 1.0046 1.0181 0.9904 0.9916 0.9904 0.9898 0.9933 0.9898 0.9944 0.9942 0.9930 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 1.0539 1.2166 1.2500 1.9538 0.8780 0.8632 0.8555 1.1854 0.8755 1.8539 0.9730 1.8050 0.9786 0.9648 0.9872 1.0562 0.9738 0.9806 0.9718 0.9766 0.9737 0.9815 0.9767 0.9799 0.9800 0.9796 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 -0.010602692 -1067.499743803841 4.52262 -4.99351 -0.47088 1.28171 -1.42600 -0.14429 -5.29491 2.82005 -2.47487 2.52339 6.41396