Orca 5.0.4 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 33 34 35 36 37 38 39 40 41 42 43 44 45 F F F F F O O N N C C C C C C C C C 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 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 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 5 395.2182159999997 AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:.9111,.8963,1.7289;1.3399,-1.0868,-2.8315;3.3788,-1.7566,-2.9328;1.9207,-2.9301,-1.8854;3.4624,1.252,2.4995;-1.6532,-1.8211,-.4957;.9803,2.0082,-1.4082;-.3276,-1.7158,-.1464;-.6164,.4748,-.8957;-2.7835,-1.7592,1.645;-3.0231,-2.4414,2.9572;-1.8353,-1.5469,2.7854;-2.3744,-2.5851,.464;.1468,-.5676,-.4303;1.5838,-.3702,-.1195;2.6229,-.9161,-.8723;1.8959,.3544,1.0124;-.1878,1.7268,-1.2466;-1.3126,2.728,-1.4268;3.9389,-.7403,-.4694;2.3166,-1.6763,-2.129;-2.4337,2.5488,-.4389;3.2086,.5388,1.4054;4.2353,-.0139,.6732;-2.2139,2.8027,.9147;-3.6783,2.0728,-.8389;-3.216,2.5812,1.8462;-4.6845,1.849,.0938;-4.455,2.1009,1.4379;-3.4453,-.9309,1.4089;-2.8504,-3.5097,3.0118;-3.8491,-2.0951,3.5647;-.8563,-2.0068,2.7279;-1.8461,-.5812,3.2749;-3.2514,-2.9504,-.0737;-1.7822,-3.4531,.7722;-1.6163,.3129,-.8644;-1.685,2.6254,-2.4508;-.8721,3.7227,-1.3508;4.7569,-1.158,-1.0389;5.2608,.1295,.9872;-1.2496,3.1743,1.242;-3.8619,1.8687,-1.8874;-3.0304,2.7811,2.8938;-5.6466,1.475,-.233;-5.2361,1.9239,2.1662; 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 1608 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 212 Dim 1137 ENuc 2989.7249082111 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 6.609e-06 Time for diagonalization 0.264 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.239 sec Total time needed 0.509 sec 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 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 1 395.2182159999997 AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:.9111,.8963,1.7289;1.3399,-1.0868,-2.8315;3.3788,-1.7566,-2.9328;1.9207,-2.9301,-1.8854;3.4624,1.252,2.4995;-1.6532,-1.8211,-.4957;.9803,2.0082,-1.4082;-.3276,-1.7158,-.1464;-.6164,.4748,-.8957;-2.7835,-1.7592,1.645;-3.0231,-2.4414,2.9572;-1.8353,-1.5469,2.7854;-2.3744,-2.5851,.464;.1468,-.5676,-.4303;1.5838,-.3702,-.1195;2.6229,-.9161,-.8723;1.8959,.3544,1.0124;-.1878,1.7268,-1.2466;-1.3126,2.728,-1.4268;3.9389,-.7403,-.4694;2.3166,-1.6763,-2.129;-2.4337,2.5488,-.4389;3.2086,.5388,1.4054;4.2353,-.0139,.6732;-2.2139,2.8027,.9147;-3.6783,2.0728,-.8389;-3.216,2.5812,1.8462;-4.6845,1.849,.0938;-4.455,2.1009,1.4379;-3.4453,-.9309,1.4089;-2.8504,-3.5097,3.0118;-3.8491,-2.0951,3.5647;-.8563,-2.0068,2.7279;-1.8461,-.5812,3.2749;-3.2514,-2.9504,-.0737;-1.7822,-3.4531,.7722;-1.6163,.3129,-.8644;-1.685,2.6254,-2.4508;-.8721,3.7227,-1.3508;4.7569,-1.158,-1.0389;5.2608,.1295,.9872;-1.2496,3.1743,1.242;-3.8619,1.8687,-1.8874;-3.0304,2.7811,2.8938;-5.6466,1.475,-.233;-5.2361,1.9239,2.1662; 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" 395.2182159999997 AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:.9111,.8963,1.7289;1.3399,-1.0868,-2.8315;3.3788,-1.7566,-2.9328;1.9207,-2.9301,-1.8854;3.4624,1.252,2.4995;-1.6532,-1.8211,-.4957;.9803,2.0082,-1.4082;-.3276,-1.7158,-.1464;-.6164,.4748,-.8957;-2.7835,-1.7592,1.645;-3.0231,-2.4414,2.9572;-1.8353,-1.5469,2.7854;-2.3744,-2.5851,.464;.1468,-.5676,-.4303;1.5838,-.3702,-.1195;2.6229,-.9161,-.8723;1.8959,.3544,1.0124;-.1878,1.7268,-1.2466;-1.3126,2.728,-1.4268;3.9389,-.7403,-.4694;2.3166,-1.6763,-2.129;-2.4337,2.5488,-.4389;3.2086,.5388,1.4054;4.2353,-.0139,.6732;-2.2139,2.8027,.9147;-3.6783,2.0728,-.8389;-3.216,2.5812,1.8462;-4.6845,1.849,.0938;-4.455,2.1009,1.4379;-3.4453,-.9309,1.4089;-2.8504,-3.5097,3.0118;-3.8491,-2.0951,3.5647;-.8563,-2.0068,2.7279;-1.8461,-.5812,3.2749;-3.2514,-2.9504,-.0737;-1.7822,-3.4531,.7722;-1.6163,.3129,-.8644;-1.685,2.6254,-2.4508;-.8721,3.7227,-1.3508;4.7569,-1.158,-1.0389;5.2608,.1295,.9872;-1.2496,3.1743,1.242;-3.8619,1.8687,-1.8874;-3.0304,2.7811,2.8938;-5.6466,1.475,-.233;-5.2361,1.9239,2.1662; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F O N C H 1.7300 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 2653 GEPOL Volume 2597.9819 GEPOL Surface-area 1452.2767 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1531.66880385 2989.72490821 -4521.39371206 -8049.51484823 3528.12113617 -0.02989627 -3057.45332240 1525.78451855 2.00385656 105.999962805538 105.999962805538 211.999925611076 -138.187168516792 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 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103.6145 103.7156 103.8887 103.9851 104.0904 104.2084 104.6473 104.8357 104.9752 105.1256 105.2007 105.3920 105.4663 105.6293 105.6906 105.7727 105.9980 106.2041 106.6673 106.7740 106.8406 106.9044 107.0536 107.2764 107.5271 107.7033 107.7483 107.8192 108.0268 108.1268 108.3213 108.4297 108.6850 108.9186 109.0749 109.1669 109.4034 109.4975 109.5829 109.6897 109.8036 109.8365 110.1672 110.3111 110.4921 110.5387 110.7090 110.8839 110.8989 111.1765 111.4970 111.6174 111.7443 111.8141 112.0677 112.3555 112.5949 112.6988 112.8009 113.0065 113.3890 113.4667 113.7291 113.9105 114.0566 114.3613 114.5305 114.5746 114.7059 114.8468 115.1356 115.2786 115.4942 115.7295 115.8892 115.9815 116.1773 116.4631 116.7796 116.8831 117.1091 117.1946 117.3091 117.4615 117.5040 117.6874 117.8232 117.9421 118.0158 118.0330 118.1204 118.2424 118.4419 118.5149 118.7067 118.7581 118.9436 119.0746 119.2012 119.2090 119.3099 119.4438 119.4671 119.9082 120.0275 120.3076 120.4758 120.7320 120.9030 120.9250 121.0521 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