Orca 5.0.2 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 S O O O N C C C C C C C C C C H H H H H H H H H 1 2 2 2 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 214.17689999999988 AuxInfo=1/0/N:15,14,12,11,10,9,13,7,6,8,5,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:24nSOO1O1N2C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s1;s1;s1;s1;s6;s2s5s7;s6;s7;s9;s10s11;s2;s13;s14;s9;s10;s11;s12;s13;s13;s14;s15;s15;/rC:.8516,1.6427,.0388;-1.733,-.9552,.4659;1.3086,2.3448,1.2231;.9039,2.3294,-1.2383;-.6866,1.0749,.2988;1.6064,.0394,-.0798;.6033,-.8982,.0866;-.6861,-.2112,.2964;2.9199,-.3054,-.3007;.8905,-2.2496,.0416;3.2101,-1.6668,-.3462;2.2127,-2.621,-.1774;-3.0317,-.3481,.672;-4.0153,-1.0671,-.1825;-4.8571,-.4371,-.9902;3.6968,.4355,-.4329;.1193,-2.997,.1713;4.2295,-1.9861,-.5166;2.4703,-3.6707,-.2177;-3.2572,-.4655,1.7343;-2.9994,.7155,.4388;-4.0509,-2.1479,-.0878;-5.592,-.9787,-1.571;-4.8452,.6409,-1.1013; 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 836 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 602 ENuc 1108.2078116298 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 6.921e-06 Time for diagonalization 0.122 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.061 sec Total time needed 0.185 sec 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 214.17689999999988 AuxInfo=1/0/N:15,14,12,11,10,9,13,7,6,8,5,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:24nSOO1O1N2C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s1;s1;s1;s1;s6;s2s5s7;s6;s7;s9;s10s11;s2;s13;s14;s9;s10;s11;s12;s13;s13;s14;s15;s15;/rC:.8516,1.6427,.0388;-1.733,-.9552,.4659;1.3086,2.3448,1.2231;.9039,2.3294,-1.2383;-.6866,1.0749,.2988;1.6064,.0394,-.0798;.6033,-.8982,.0866;-.6861,-.2112,.2964;2.9199,-.3054,-.3007;.8905,-2.2496,.0416;3.2101,-1.6668,-.3462;2.2127,-2.621,-.1774;-3.0317,-.3481,.672;-4.0153,-1.0671,-.1825;-4.8571,-.4371,-.9902;3.6968,.4355,-.4329;.1193,-2.997,.1713;4.2295,-1.9861,-.5166;2.4703,-3.6707,-.2177;-3.2572,-.4655,1.7343;-2.9994,.7155,.4388;-4.0509,-2.1479,-.0878;-5.592,-.9787,-1.571;-4.8452,.6409,-1.1013; 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" 214.17689999999988 AuxInfo=1/0/N:15,14,12,11,10,9,13,7,6,8,5,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:24nSOO1O1N2C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s1;s1;s1;s1;s6;s2s5s7;s6;s7;s9;s10s11;s2;s13;s14;s9;s10;s11;s12;s13;s13;s14;s15;s15;/rC:.8516,1.6427,.0388;-1.733,-.9552,.4659;1.3086,2.3448,1.2231;.9039,2.3294,-1.2383;-.6866,1.0749,.2988;1.6064,.0394,-.0798;.6033,-.8982,.0866;-.6861,-.2112,.2964;2.9199,-.3054,-.3007;.8905,-2.2496,.0416;3.2101,-1.6668,-.3462;2.2127,-2.621,-.1774;-3.0317,-.3481,.672;-4.0153,-1.0671,-.1825;-4.8571,-.4371,-.9902;3.6968,.4355,-.4329;.1193,-2.997,.1713;4.2295,-1.9861,-.5166;2.4703,-3.6707,-.2177;-3.2572,-.4655,1.7343;-2.9994,.7155,.4388;-4.0509,-2.1479,-.0878;-5.592,-.9787,-1.571;-4.8452,.6409,-1.1013; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 1409 GEPOL Volume 1440.8860 GEPOL Surface-area 820.4366 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1065.13606066 1108.20781163 -2173.34387229 -3657.75134154 1484.40746924 -0.02970705 -2126.63667114 1061.50061048 2.00342482 57.999985991915 57.999985991915 115.999971983830 -81.778513445798 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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97.0387 97.5412 98.0072 98.2784 98.4720 98.8425 99.1599 99.5049 99.6049 100.1908 100.6955 101.0421 101.2325 101.3757 101.5587 101.9291 102.6390 103.2611 103.5410 103.8197 104.0151 104.1154 104.4236 104.7760 105.3882 105.6000 105.6546 105.8072 106.3193 106.7431 106.9595 107.0547 107.3884 107.5015 108.1384 108.5487 109.2351 109.2907 109.7687 110.0917 110.9129 111.0183 111.1274 111.5954 112.0492 112.1446 112.8923 113.2145 113.8865 114.0967 114.4091 114.5970 114.8733 114.9896 115.4732 115.7220 116.3375 116.5770 116.9011 117.0637 117.4787 117.7893 118.3720 118.5180 118.7606 119.0938 120.1732 120.4200 120.6224 120.8709 121.1056 121.3830 121.4854 121.7244 122.1337 123.0489 123.6278 124.1950 124.3984 125.2030 126.2859 126.8480 127.1017 127.5452 128.4692 128.7867 128.8998 129.5900 129.6171 129.9871 130.4674 130.6231 131.5691 132.0485 132.5858 133.0947 133.2036 133.5838 134.1505 134.3072 135.1729 135.3336 136.4715 136.9759 137.0753 137.6901 138.0272 138.6112 139.1048 140.4652 140.6913 142.0077 142.0292 142.2359 142.3085 142.4875 142.6082 142.7197 143.1320 144.0126 144.0923 144.3471 144.5951 144.9713 145.3055 146.4850 146.6649 146.8981 147.0399 147.2606 147.4134 148.0885 148.8572 149.6077 150.1075 150.4464 150.7482 151.0551 151.5691 152.0633 152.1079 152.3011 152.9565 153.2218 153.7270 154.9804 155.5183 155.6940 156.5102 157.0967 158.1670 158.7940 159.6472 161.3372 163.6884 164.6069 166.4006 167.6708 167.9662 169.7407 173.1778 173.9324 174.3681 176.3478 176.8344 178.1539 180.7372 183.2006 183.9929 184.2205 184.6671 186.3054 187.1231 189.1182 190.0376 190.0788 193.3002 194.1753 194.5236 200.5066 206.6398 206.9910 211.8941 214.4502 257.5417 269.6949 273.7608 615.2735 618.4872 624.3960 631.1233 633.6814 634.0167 636.0944 639.3681 642.1991 645.4988 656.3292 881.3906 1193.2090 1194.6808 1210.3926 -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 S O O O N C C C C C C C C C C H H H H H H H H H 0.866540 -0.246849 -0.509841 -0.509843 -0.353028 -0.110504 0.050451 0.398836 -0.103158 -0.192583 -0.117706 -0.097002 0.089094 -0.197577 -0.240253 0.157337 0.156973 0.165205 0.164628 0.119687 0.114442 0.141289 0.131592 0.122272 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O N C C C C C C C C C C H H H H H H H H H 15.1335 8.2468 8.5098 8.5098 7.3530 6.1105 5.9495 5.6012 6.1032 6.1926 6.1177 6.0970 5.9109 6.1976 6.2403 0.8427 0.8430 0.8348 0.8354 0.8803 0.8856 0.8587 0.8684 0.8777 16.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8665 -0.2468 -0.5098 -0.5098 -0.3530 -0.1105 0.0505 0.3988 -0.1032 -0.1926 -0.1177 -0.0970 0.0891 -0.1976 -0.2403 0.1573 0.1570 0.1652 0.1646 0.1197 0.1144 0.1413 0.1316 0.1223 5.7960 2.2182 1.9603 1.9607 2.8967 3.8293 3.5516 4.0815 3.9133 4.0121 3.9109 3.8816 3.7848 3.8688 3.9416 0.9988 1.0057 0.9870 0.9890 0.9928 1.0172 1.0024 1.0016 1.0066 5.7960 2.2182 1.9603 1.9607 2.8967 3.8293 3.5516 4.0815 3.9133 4.0121 3.9109 3.8816 3.7848 3.8688 3.9416 0.9988 1.0057 0.9870 0.9890 0.9928 1.0172 1.0024 1.0016 1.0066 -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 1.8367 1.8372 1.0531 0.8994 1.3041 0.8085 1.6855 1.3422 1.3650 0.9721 1.3385 1.3979 0.9785 1.4386 0.9786 1.4021 0.9766 0.9748 0.9768 0.9649 0.9864 1.9033 0.9729 0.9897 0.9955 0 2 0 3 0 4 0 5 1 7 1 12 4 7 5 6 5 8 6 7 6 9 8 10 8 15 9 11 9 16 10 11 10 17 11 18 12 13 12 19 12 20 13 14 13 21 14 22 14 23 -0.009103756 -1065.145164419196 -9.66577 9.05918 -0.60659 -9.77116 6.12933 -3.64183 -1.45019 1.51013 0.05993 3.69249 9.38557