Orca 5.0.3 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 S O 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 1 2 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 5 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:.3348,2.0345,-.4718;.7425,-1.1398,-.9669;1.7136,-.8982,1.0651;2.9111,-.7109,-.8518;-1.3843,-.1676,-.5531;-.9914,1.0815,-1.2801;-.5056,-1.2366,-.3959;-2.6603,-.2973,-.0104;-.8755,-2.3958,.2636;-3.0458,-1.4494,.6601;-.3489,2.2631,1.1918;-2.1532,-2.5022,.7938;-1.5711,3.1572,1.2407;1.7947,-.8974,-.1431;4.1526,-.3562,-.2084;-.6034,.8561,-2.2758;-1.8665,1.7158,-1.4231;-3.362,.521,-.1189;-.1732,-3.2152,.3525;-.5523,1.2852,1.6321;.4677,2.6991,1.7705;-4.044,-1.5251,1.0712;-2.446,-3.4071,1.3101;-2.3998,2.7495,.6608;-1.918,3.2642,2.2705;-1.3496,4.1527,.8556;2.8406,-.6148,-1.8521;4.1005,.6169,.2836;4.9298,-.3126,-.9667;4.4456,-1.1029,.5288; 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 902 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 686 ENuc 1152.4051531260 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 6.107e-06 Time for diagonalization 0.166 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.130 sec Total time needed 0.299 sec 16 8 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 1 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:.3348,2.0345,-.4718;.7425,-1.1398,-.9669;1.7136,-.8982,1.0651;2.9111,-.7109,-.8518;-1.3843,-.1676,-.5531;-.9914,1.0815,-1.2801;-.5056,-1.2366,-.3959;-2.6603,-.2973,-.0104;-.8755,-2.3958,.2636;-3.0458,-1.4494,.6601;-.3489,2.2631,1.1918;-2.1532,-2.5022,.7938;-1.5711,3.1572,1.2407;1.7947,-.8974,-.1431;4.1526,-.3562,-.2084;-.6034,.8561,-2.2758;-1.8665,1.7158,-1.4231;-3.362,.521,-.1189;-.1732,-3.2152,.3525;-.5523,1.2852,1.6321;.4677,2.6991,1.7705;-4.044,-1.5251,1.0712;-2.446,-3.4071,1.3101;-2.3998,2.7495,.6608;-1.918,3.2642,2.2705;-1.3496,4.1527,.8556;2.8406,-.6148,-1.8521;4.1005,.6169,.2836;4.9298,-.3126,-.9667;4.4456,-1.1029,.5288; 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" 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:.3348,2.0345,-.4718;.7425,-1.1398,-.9669;1.7136,-.8982,1.0651;2.9111,-.7109,-.8518;-1.3843,-.1676,-.5531;-.9914,1.0815,-1.2801;-.5056,-1.2366,-.3959;-2.6603,-.2973,-.0104;-.8755,-2.3958,.2636;-3.0458,-1.4494,.6601;-.3489,2.2631,1.1918;-2.1532,-2.5022,.7938;-1.5711,3.1572,1.2407;1.7947,-.8974,-.1431;4.1526,-.3562,-.2084;-.6034,.8561,-2.2758;-1.8665,1.7158,-1.4231;-3.362,.521,-.1189;-.1732,-3.2152,.3525;-.5523,1.2852,1.6321;.4677,2.6991,1.7705;-4.044,-1.5251,1.0712;-2.446,-3.4071,1.3101;-2.3998,2.7495,.6608;-1.918,3.2642,2.2705;-1.3496,4.1527,.8556;2.8406,-.6148,-1.8521;4.1005,.6169,.2836;4.9298,-.3126,-.9667;4.4456,-1.1029,.5288; 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 1764 GEPOL Volume 1651.4727 GEPOL Surface-area 928.4542 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1031.71468116 1152.40515313 -2184.11983429 -3701.33280538 1517.21297109 -0.02558070 -2059.94605885 1028.23137769 2.00338767 60.000058927265 60.000058927265 120.000117854530 -80.627344831063 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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117.3314 117.5283 117.7506 118.0453 118.4025 118.6947 118.9343 119.0743 119.2454 119.3871 119.6765 119.9608 120.3115 120.6502 120.6687 120.8387 121.5024 121.8289 122.1682 122.6707 123.2968 123.4800 123.9295 124.2313 124.6305 124.8524 125.2157 125.7345 126.6402 127.5362 127.8572 128.1758 128.3067 128.8622 129.2576 129.7435 129.8747 130.1310 130.3022 130.4849 130.9394 131.2809 131.6535 132.0615 132.5876 133.0799 133.2657 133.6398 134.5163 134.9582 135.1896 135.5168 136.2386 136.3207 136.8496 136.9129 137.1165 137.5040 137.7383 138.0499 139.5190 139.8132 140.0799 140.9576 141.2652 142.1574 142.3009 143.1573 143.5920 143.7687 144.1288 144.6789 144.7966 145.5830 146.0816 146.1844 146.3270 146.8623 147.2059 147.6001 148.0768 148.2276 148.3688 148.4807 148.8877 149.0427 149.5809 149.8139 150.0085 150.7043 150.7581 150.9403 151.2618 151.5113 152.3405 153.0439 153.3056 153.5416 153.9133 154.0842 154.5151 154.9131 155.0056 155.9543 156.4006 157.3260 157.8524 158.1668 158.6421 159.2691 160.0646 161.2858 162.7786 164.0910 165.1532 167.0052 167.2277 169.0061 170.4847 171.9253 174.1684 175.9884 176.8760 178.6658 178.9377 180.8563 181.7531 184.8951 187.2537 187.5193 188.8593 189.3820 190.2471 191.4754 192.9605 194.3123 195.3067 196.8614 198.5927 199.4857 205.0416 207.3081 250.0509 257.6902 262.4870 540.5961 617.9159 631.7031 633.9332 634.6329 635.5538 636.8523 638.3752 645.2315 646.2033 646.9018 657.1887 899.8406 1199.8228 1212.0069 -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 S O 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 -0.178084 -0.336046 -0.506945 -0.210147 -0.027277 -0.122005 0.200573 -0.141217 -0.165649 -0.166711 -0.096423 -0.150408 -0.254408 0.472323 -0.157615 0.136910 0.118958 0.147544 0.148265 0.091597 0.117077 0.157292 0.158557 0.076719 0.096022 0.082252 0.180926 0.107954 0.111944 0.108021 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 S O 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 16.1781 8.3360 8.5069 7.2101 6.0273 6.1220 5.7994 6.1412 6.1656 6.1667 6.0964 6.1504 6.2544 5.5277 6.1576 0.8631 0.8810 0.8525 0.8517 0.9084 0.8829 0.8427 0.8414 0.9233 0.9040 0.9177 0.8191 0.8920 0.8881 0.8920 16.0000 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 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 -0.1781 -0.3360 -0.5069 -0.2101 -0.0273 -0.1220 0.2006 -0.1412 -0.1656 -0.1667 -0.0964 -0.1504 -0.2544 0.4723 -0.1576 0.1369 0.1190 0.1475 0.1483 0.0916 0.1171 0.1573 0.1586 0.0767 0.0960 0.0823 0.1809 0.1080 0.1119 0.1080 2.1559 2.0735 1.9978 3.1855 3.5953 3.9031 3.7941 3.8911 3.9954 3.9224 3.9406 3.8986 3.9330 4.3291 3.9059 1.0028 1.0052 0.9939 0.9996 1.0159 0.9998 0.9910 0.9890 1.0050 1.0047 1.0139 1.0105 0.9923 0.9979 0.9939 2.1559 2.0735 1.9978 3.1855 3.5953 3.9031 3.7941 3.8911 3.9954 3.9224 3.9406 3.8986 3.9330 4.3291 3.9059 1.0028 1.0052 0.9939 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