Orca 4.2.1 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 31 32 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.2633,.147,-1.6127;-1.9001,.421,2.1261;-2.0483,-.3815,-.0167;1.121,-.6553,.018;.6872,-2.1122,.1404;2.5874,-.4411,.3767;-.6915,-2.453,-.4186;2.988,1.029,.3189;-1.8861,-1.7981,.2648;4.4213,1.3171,.7559;5.4829,.7089,-.1496;-2.0416,.6174,.9248;-2.2177,1.894,.2478;-2.3436,1.7736,-1.0822;.515,-.0275,.6745;.9433,-.2996,-1.0029;.7332,-2.4159,1.1913;1.4147,-2.7398,-.3844;3.2144,-1.033,-.2976;2.7744,-.8271,1.3853;-.8434,-3.5311,-.3226;-.7176,-2.2525,-1.4949;2.3053,1.6019,.9548;2.8376,1.4053,-.6992;-1.8023,-1.8871,1.3478;-2.8029,-2.3168,-.0249;4.5653,2.4006,.7917;4.5665,.9606,1.7806;6.4854,.997,.1713;5.4478,-.3815,-.1525;5.3619,1.0445,-1.182;-2.2373,2.8307,.7838;-2.483,2.5618,-1.8076; 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 Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1027.6809566389 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 4.443e-05 Time for diagonalization 0.163 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.109 sec Total time needed 0.275 sec 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.2633,.147,-1.6127;-1.9001,.421,2.1261;-2.0483,-.3815,-.0167;1.121,-.6553,.018;.6872,-2.1122,.1404;2.5874,-.4411,.3767;-.6915,-2.453,-.4186;2.988,1.029,.3189;-1.8861,-1.7981,.2648;4.4213,1.3171,.7559;5.4829,.7089,-.1496;-2.0416,.6174,.9248;-2.2177,1.894,.2478;-2.3436,1.7736,-1.0822;.515,-.0275,.6745;.9433,-.2996,-1.0029;.7332,-2.4159,1.1913;1.4147,-2.7398,-.3844;3.2144,-1.033,-.2976;2.7744,-.8271,1.3853;-.8434,-3.5311,-.3226;-.7176,-2.2525,-1.4949;2.3053,1.6019,.9548;2.8376,1.4053,-.6992;-1.8023,-1.8871,1.3478;-2.8029,-2.3168,-.0249;4.5653,2.4006,.7917;4.5665,.9606,1.7806;6.4854,.997,.1713;5.4478,-.3815,-.1525;5.3619,1.0445,-1.182;-2.2373,2.8307,.7838;-2.483,2.5618,-1.8076; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.2633,.147,-1.6127;-1.9001,.421,2.1261;-2.0483,-.3815,-.0167;1.121,-.6553,.018;.6872,-2.1122,.1404;2.5874,-.4411,.3767;-.6915,-2.453,-.4186;2.988,1.029,.3189;-1.8861,-1.7981,.2648;4.4213,1.3171,.7559;5.4829,.7089,-.1496;-2.0416,.6174,.9248;-2.2177,1.894,.2478;-2.3436,1.7736,-1.0822;.515,-.0275,.6745;.9433,-.2996,-1.0029;.7332,-2.4159,1.1913;1.4147,-2.7398,-.3844;3.2144,-1.033,-.2976;2.7744,-.8271,1.3853;-.8434,-3.5311,-.3226;-.7176,-2.2525,-1.4949;2.3053,1.6019,.9548;2.8376,1.4053,-.6992;-1.8023,-1.8871,1.3478;-2.8029,-2.3168,-.0249;4.5653,2.4006,.7917;4.5665,.9606,1.7806;6.4854,.997,.1713;5.4478,-.3815,-.1525;5.3619,1.0445,-1.182;-2.2373,2.8307,.7838;-2.483,2.5618,-1.8076; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.4s) GEPOL surface points 1475 GEPOL Volume 1749.3519 GEPOL Surface-area 925.1204 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -958.86253941 1027.68095664 -1986.54349604 -3349.99656567 1363.45306963 -0.02035830 -1914.37422113 955.51168172 2.00350687 58.000127858539 58.000127858539 116.000255717078 -75.345267600657 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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107.8525 108.0382 108.0694 108.2991 108.6699 108.7642 109.0189 109.2007 109.3093 109.5331 109.7394 110.1504 110.2737 110.4805 110.9678 111.2299 111.3783 111.4240 111.5830 112.1078 112.5140 112.6788 112.7292 112.8105 113.0789 113.3992 113.7723 113.8420 114.1260 114.3366 114.5806 114.8024 114.9510 115.0828 115.1934 115.5696 115.6413 115.9562 116.0386 116.1537 116.4094 116.8062 117.1372 117.2084 117.5245 117.5631 118.0926 118.1281 118.5486 118.8057 118.9760 119.2212 119.4151 119.7992 120.3662 120.4954 120.6016 120.8756 121.2639 121.4875 121.6970 121.9143 121.9892 122.1225 122.2700 122.6012 122.9091 123.1652 123.4764 123.5467 123.9347 124.2457 124.5172 124.7526 125.3087 125.9143 126.2693 126.7416 127.0048 127.2073 127.6346 127.8644 128.3684 128.6659 128.9257 129.8267 129.8758 130.1192 130.5522 130.7642 131.0772 131.4707 131.6999 131.9986 132.1804 132.6487 133.0346 133.2615 133.4913 134.3201 134.9809 135.0693 135.7016 136.0142 136.0747 136.2200 136.4721 136.7893 136.9537 137.6376 137.7501 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27 28 29 30 31 32 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.109931 -0.543822 -0.050878 -0.104346 -0.100041 -0.132770 -0.150185 -0.102790 -0.096862 -0.115207 -0.276612 0.287269 -0.264935 -0.059409 0.046641 0.058025 0.067298 0.071165 0.063565 0.060770 0.090991 0.072490 0.067755 0.060201 0.101747 0.135772 0.069464 0.054896 0.091232 0.078711 0.078855 0.158698 0.172381 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 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 15.8901 8.5438 7.0509 6.1043 6.1000 6.1328 6.1502 6.1028 6.0969 6.1152 6.2766 5.7127 6.2649 6.0594 0.9534 0.9420 0.9327 0.9288 0.9364 0.9392 0.9090 0.9275 0.9322 0.9398 0.8983 0.8642 0.9305 0.9451 0.9088 0.9213 0.9211 0.8413 0.8276 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 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