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:-1.8866,.486,-.2012;-1.1059,-.9142,.013;-3.3748,-.0345,-.3582;-1.916,1.2158,1.2015;-1.3273,1.3309,-1.2693;3.13,-1.4511,.5806;3.308,.7084,-.0539;.2511,-1.1092,-.1207;1.1238,-.2046,.3232;2.596,-.3859,.2794;.5249,-2.4026,-.7992;4.7503,.6972,.0443;2.7306,1.9058,-.6267;-3.79,-.7361,-1.5381;-2.3825,.5917,2.4038;.7678,.7084,.787;1.5791,-2.5488,-1.0052;.1812,-3.2367,-.1835;-.0237,-2.4489,-1.7412;5.0872,-.0411,.7656;5.2186,.4794,-.9184;5.0968,1.6761,.3747;1.724,1.7305,-.9977;2.6983,2.7253,.0949;3.3353,2.2276,-1.4759;-3.354,-1.734,-1.5706;-3.5187,-.1901,-2.4411;-4.8718,-.8208,-1.4869;-3.4639,.4613,2.3801;-2.1233,1.2591,3.2216;-1.9014,-.3724,2.5706; 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 1254.3888511895 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 5.848e-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 0.150 sec Total time needed 0.330 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:-1.8866,.486,-.2012;-1.1059,-.9142,.013;-3.3748,-.0345,-.3582;-1.916,1.2158,1.2015;-1.3273,1.3309,-1.2693;3.13,-1.4511,.5806;3.308,.7084,-.0539;.2511,-1.1092,-.1207;1.1238,-.2046,.3232;2.596,-.3859,.2794;.5249,-2.4026,-.7992;4.7503,.6972,.0443;2.7306,1.9058,-.6267;-3.79,-.7361,-1.5381;-2.3825,.5917,2.4038;.7678,.7084,.787;1.5791,-2.5488,-1.0052;.1812,-3.2367,-.1835;-.0237,-2.4489,-1.7412;5.0872,-.0411,.7656;5.2186,.4794,-.9184;5.0968,1.6761,.3747;1.724,1.7305,-.9977;2.6983,2.7253,.0949;3.3353,2.2276,-1.4759;-3.354,-1.734,-1.5706;-3.5187,-.1901,-2.4411;-4.8718,-.8208,-1.4869;-3.4639,.4613,2.3801;-2.1233,1.2591,3.2216;-1.9014,-.3724,2.5706; 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:-1.8866,.486,-.2012;-1.1059,-.9142,.013;-3.3748,-.0345,-.3582;-1.916,1.2158,1.2015;-1.3273,1.3309,-1.2693;3.13,-1.4511,.5806;3.308,.7084,-.0539;.2511,-1.1092,-.1207;1.1238,-.2046,.3232;2.596,-.3859,.2794;.5249,-2.4026,-.7992;4.7503,.6972,.0443;2.7306,1.9058,-.6267;-3.79,-.7361,-1.5381;-2.3825,.5917,2.4038;.7678,.7084,.787;1.5791,-2.5488,-1.0052;.1812,-3.2367,-.1835;-.0237,-2.4489,-1.7412;5.0872,-.0411,.7656;5.2186,.4794,-.9184;5.0968,1.6761,.3747;1.724,1.7305,-.9977;2.6983,2.7253,.0949;3.3353,2.2276,-1.4759;-3.354,-1.734,-1.5706;-3.5187,-.1901,-2.4411;-4.8718,-.8208,-1.4869;-3.4639,.4613,2.3801;-2.1233,1.2591,3.2216;-1.9014,-.3724,2.5706; 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 1916 GEPOL Volume 1539.6044 GEPOL Surface-area 954.1548 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1086.93430335 1254.38885119 -2341.32315454 -3983.93157062 1642.60841609 -0.03462490 -2169.82302918 1082.88872583 2.00373591 63.000054975311 63.000054975311 126.000109950623 -86.056023598205 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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83.7641 84.0628 84.2756 84.5037 84.8247 84.9288 85.2921 85.5761 85.7337 85.9755 86.0610 86.2024 86.5796 86.9658 87.1665 87.3807 87.6188 87.9312 88.0797 88.4025 88.7427 89.1042 89.5772 89.8249 89.9512 90.0349 90.1690 90.5428 90.7724 91.2076 91.7616 92.2684 92.6480 92.9255 93.1223 93.3448 93.5649 93.8998 94.0361 94.3670 94.7190 94.8838 94.9671 95.5291 95.6464 95.7404 96.0418 96.4221 96.5431 97.0239 97.1252 97.3058 97.5272 97.6239 97.8983 98.1255 98.4328 98.6573 98.6843 99.1526 99.2128 99.5269 100.0773 100.3923 100.6019 100.6998 100.9108 101.0528 101.2165 101.4245 101.6035 101.9670 102.0712 102.3378 102.4721 102.7363 103.1277 103.8075 104.2095 104.5231 105.2169 105.6792 106.1132 106.1608 106.3464 106.6881 107.0190 107.1757 107.5190 107.6856 107.9331 108.1576 108.3082 108.7222 109.3109 109.5049 109.7219 109.9389 110.0820 110.7958 111.4545 111.8336 111.9923 112.1895 112.6163 112.6979 112.9266 113.0093 113.4767 113.6153 113.9626 114.3572 114.4789 114.7726 114.8569 115.1450 115.1744 115.9920 116.0825 116.2854 116.5105 116.7796 117.0007 117.1806 117.3811 117.4126 117.6616 118.1092 118.2954 118.4776 118.5649 118.8701 119.3851 119.7351 120.2665 120.6944 121.1426 121.8453 122.8220 123.0930 124.1954 124.5194 124.6799 125.1628 125.6285 125.9151 126.0407 126.1810 126.5208 126.8452 127.2592 127.6389 127.8572 128.2932 130.1500 130.8215 131.1134 131.4735 131.8531 132.4846 132.6815 132.7999 133.4188 134.6527 135.5876 136.0434 136.6429 136.9834 137.0322 137.1248 137.2311 137.8280 137.9987 138.5011 138.8148 139.1344 139.4904 139.7487 139.9773 140.1193 140.4862 141.1320 141.3257 141.5244 141.6905 142.0418 142.3618 142.5097 142.5992 143.1430 143.4157 143.5590 143.5837 143.9836 144.0160 144.2510 144.4592 144.9199 145.1837 145.4369 145.8272 146.0364 146.2767 146.4369 146.7835 146.9177 147.1109 147.5028 147.6204 147.6586 148.3207 148.4369 148.5551 149.0035 149.2805 149.4513 149.7556 149.9244 150.5566 150.6677 150.7338 150.9852 151.2927 151.3978 151.6523 151.9150 152.5493 152.6728 152.9899 153.5689 153.7815 154.1541 154.6867 154.9801 155.1674 155.5871 155.8373 155.8849 156.2670 156.4527 156.9590 157.0795 157.4563 158.1201 158.7316 159.4253 160.6424 161.0412 161.8613 163.2514 163.4306 164.0768 164.7946 165.7073 167.4902 168.0318 168.5413 169.3788 169.9783 171.2456 172.9961 174.8995 175.9519 176.5795 177.1836 177.9511 178.7658 180.3468 181.4084 182.1368 182.4078 182.8603 183.4883 185.6621 186.0449 186.5209 189.0174 189.4641 189.8745 190.8666 191.1971 191.9111 192.1067 193.8939 195.7518 197.2937 197.5969 198.2412 200.1748 200.6301 201.8497 204.0160 229.7810 232.8713 238.8988 469.9394 621.3803 638.3159 641.8563 642.1926 642.4788 646.9234 647.1808 648.3484 901.4902 1194.5498 1198.8334 1200.7977 1201.7812 1206.9269 -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 0.914692 -0.338149 -0.338433 -0.345845 -0.604033 -0.546617 -0.118086 0.240959 -0.250660 0.344669 -0.243462 -0.176151 -0.170508 -0.109758 -0.111370 0.139526 0.094358 0.110511 0.106048 0.101452 0.115175 0.110155 0.111460 0.113832 0.110139 0.122409 0.117937 0.127073 0.124803 0.127279 0.120594 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 14.0853 8.3381 8.3384 8.3458 8.6040 8.5466 7.1181 5.7590 6.2507 5.6553 6.2435 6.1762 6.1705 6.1098 6.1114 0.8605 0.9056 0.8895 0.8940 0.8985 0.8848 0.8898 0.8885 0.8862 0.8899 0.8776 0.8821 0.8729 0.8752 0.8727 0.8794 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 0.9147 -0.3381 -0.3384 -0.3458 -0.6040 -0.5466 -0.1181 0.2410 -0.2507 0.3447 -0.2435 -0.1762 -0.1705 -0.1098 -0.1114 0.1395 0.0944 0.1105 0.1060 0.1015 0.1152 0.1102 0.1115 0.1138 0.1101 0.1224 0.1179 0.1271 0.1248 0.1273 0.1206 5.6033 2.0876 2.1101 2.0915 2.0044 1.9529 3.1525 3.7576 3.8399 4.1854 3.9720 3.8924 3.8876 3.8372 3.8332 1.0138 1.0259 0.9982 1.0026 1.0175 0.9871 0.9917 1.0076 0.9874 0.9907 0.9900 0.9938 0.9895 0.9929 0.9896 0.9913 5.6033 2.0876 2.1101 2.0915 2.0044 1.9529 3.1525 3.7576 3.8399 4.1854 3.9720 3.8924 3.8876 3.8372 3.8332 1.0138 1.0259 0.9982 1.0026 1.0175 0.9871 0.9917 1.0076 0.9874 0.9907 0.9900 0.9938 0.9895 0.9929 0.9896 0.9913 -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 1.0638 1.2259 1.2165 1.9532 0.9427 0.8658 0.8543 1.8094 1.3211 0.9113 0.9220 1.7972 0.9694 1.0199 0.9535 0.9980 0.9732 0.9755 0.9810 0.9804 0.9793 0.9719 0.9823 0.9793 0.9795 0.9748 0.9769 0.9801 0.9769 0.9739 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 -0.013049382 -1086.947352729355 8.23260 -9.40670 -1.17410 -0.99166 1.12483 0.13317 -0.96332 1.18285 0.21953 1.20185 3.05485