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:1.0048,1.678,.2506;-1.7896,-.7279,.0627;1.3697,2.2075,1.5496;1.2597,2.4872,-.925;-.5924,1.2145,.2721;1.6517,.0389,.0334;.574,-.8252,-.0156;-.6798,-.0589,.1173;2.9545,-.3877,-.0771;.7693,-2.1842,-.1727;3.1531,-1.7569,-.2343;2.0792,-2.6391,-.2782;-3.0552,-.0285,.1303;-4.0511,-.8503,-.6097;-5.154,-1.3366,-.0579;3.7898,.2983,-.0432;-.0626,-2.8743,-.21;4.161,-2.1393,-.3228;2.2662,-3.6976,-.3976;-3.3225,.0987,1.1809;-2.947,.9586,-.3235;-3.8518,-1.0086,-1.6649;-5.8733,-1.8962,-.6417;-5.3834,-1.1936,.9915; 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 1104.3310390124 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 6.908e-06 Time for diagonalization 0.121 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.062 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:1.0048,1.678,.2506;-1.7896,-.7279,.0627;1.3697,2.2075,1.5496;1.2597,2.4872,-.925;-.5924,1.2145,.2721;1.6517,.0389,.0334;.574,-.8252,-.0156;-.6798,-.0589,.1173;2.9545,-.3877,-.0771;.7693,-2.1842,-.1727;3.1531,-1.7569,-.2343;2.0792,-2.6391,-.2782;-3.0552,-.0285,.1303;-4.0511,-.8503,-.6097;-5.154,-1.3366,-.0579;3.7898,.2983,-.0432;-.0626,-2.8743,-.21;4.161,-2.1393,-.3228;2.2662,-3.6976,-.3976;-3.3225,.0987,1.1809;-2.947,.9586,-.3235;-3.8518,-1.0086,-1.6649;-5.8733,-1.8962,-.6417;-5.3834,-1.1936,.9915; 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:1.0048,1.678,.2506;-1.7896,-.7279,.0627;1.3697,2.2075,1.5496;1.2597,2.4872,-.925;-.5924,1.2145,.2721;1.6517,.0389,.0334;.574,-.8252,-.0156;-.6798,-.0589,.1173;2.9545,-.3877,-.0771;.7693,-2.1842,-.1727;3.1531,-1.7569,-.2343;2.0792,-2.6391,-.2782;-3.0552,-.0285,.1303;-4.0511,-.8503,-.6097;-5.154,-1.3366,-.0579;3.7898,.2983,-.0432;-.0626,-2.8743,-.21;4.161,-2.1393,-.3228;2.2662,-3.6976,-.3976;-3.3225,.0987,1.1809;-2.947,.9586,-.3235;-3.8518,-1.0086,-1.6649;-5.8733,-1.8962,-.6417;-5.3834,-1.1936,.9915; 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 1431 GEPOL Volume 1438.7334 GEPOL Surface-area 820.7795 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1065.13738170 1104.33103901 -2169.46842072 -3649.91500054 1480.44657983 -0.02958411 -2126.64410998 1061.50672828 2.00342028 57.999988118663 57.999988118663 115.999976237325 -81.778374289421 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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97.0599 97.2335 97.9690 98.2846 98.5868 98.7051 98.8944 99.4205 99.4990 100.1021 100.4809 101.0681 101.2800 101.3474 101.6469 102.0250 102.7236 103.1052 103.3523 103.7362 103.9828 104.1982 104.6432 105.0364 105.3583 105.5126 105.7176 105.8330 106.5854 106.6195 106.9718 107.0804 107.4108 107.7134 108.3267 108.7338 109.1894 109.3732 109.7105 109.9166 110.5589 111.0531 111.2458 111.6671 111.9055 112.2552 112.8372 113.5055 114.0395 114.1453 114.3375 114.6221 114.7040 115.5093 115.7547 115.9106 116.2431 116.4630 116.6628 117.0503 117.7774 117.8558 118.0465 118.4829 118.9246 119.1381 119.7463 120.2161 120.7281 120.7799 121.1791 121.4413 121.8753 121.9301 122.5402 123.1395 123.7801 124.0228 124.3584 124.8331 126.3884 126.9250 127.5303 127.7731 128.5870 128.9177 129.0328 129.4237 129.6508 129.8169 130.3060 130.7542 131.3786 131.5719 132.0913 132.9790 133.3429 133.6802 134.2559 134.4370 134.7353 135.1894 136.3554 136.9221 137.0411 137.3250 138.1163 138.7686 139.6077 140.2801 140.8664 141.2835 141.9942 142.2266 142.4426 142.5212 142.5529 142.9742 143.3692 144.0162 144.1249 144.3949 144.6376 144.8557 145.2862 146.4880 146.5951 146.7864 146.9181 147.2256 147.5400 148.0769 149.0451 149.3680 149.7205 150.2674 150.7706 151.3511 151.6688 151.8148 152.2549 152.5782 153.2150 153.5965 153.9740 154.8607 155.3089 155.8008 156.7384 157.0271 158.5485 158.8327 159.5115 161.9025 162.7939 164.6815 166.4823 167.5918 167.8365 169.3200 173.1800 173.9317 174.1589 176.3385 176.8659 178.1246 180.7182 183.9465 184.0750 184.2979 184.8713 186.3363 187.2585 188.7412 189.9837 190.0767 192.1695 194.1505 194.5552 201.7065 206.4460 207.0781 211.9033 214.2960 257.4204 269.7078 273.9170 615.3596 618.4582 624.5613 631.2175 633.6553 634.0487 635.9282 639.3905 642.1509 645.7715 656.4207 881.3175 1193.2483 1194.7252 1210.8793 -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 0.867551 -0.244931 -0.508380 -0.508009 -0.351784 -0.113622 0.065074 0.388790 -0.101378 -0.198024 -0.119883 -0.093992 0.079313 -0.209281 -0.232387 0.156979 0.157095 0.164950 0.164202 0.124471 0.117265 0.142938 0.131998 0.121043 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 15.1324 8.2449 8.5084 8.5080 7.3518 6.1136 5.9349 5.6112 6.1014 6.1980 6.1199 6.0940 5.9207 6.2093 6.2324 0.8430 0.8429 0.8350 0.8358 0.8755 0.8827 0.8571 0.8680 0.8790 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 0.8676 -0.2449 -0.5084 -0.5080 -0.3518 -0.1136 0.0651 0.3888 -0.1014 -0.1980 -0.1199 -0.0940 0.0793 -0.2093 -0.2324 0.1570 0.1571 0.1650 0.1642 0.1245 0.1173 0.1429 0.1320 0.1210 5.7962 2.2121 1.9636 1.9628 2.8913 3.8319 3.5602 4.0848 3.9136 4.0172 3.9140 3.8794 3.7845 3.8635 3.9459 0.9989 1.0059 0.9871 0.9892 1.0017 1.0049 1.0011 1.0018 1.0094 5.7962 2.2121 1.9636 1.9628 2.8913 3.8319 3.5602 4.0848 3.9136 4.0172 3.9140 3.8794 3.7845 3.8635 3.9459 0.9989 1.0059 0.9871 0.9892 1.0017 1.0049 1.0011 1.0018 1.0094 -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 1.8396 1.8383 1.0487 0.8991 1.3018 0.8095 1.6815 1.3380 1.3663 0.9854 1.3386 1.3982 0.9788 1.4382 0.9791 1.4023 0.9766 0.9748 0.9731 0.9764 0.9767 1.9049 0.9714 0.9931 0.9943 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 -0.009026661 -1065.146408364570 -10.73601 9.88073 -0.85528 -10.81524 7.24778 -3.56746 -1.61928 1.17650 -0.44278 3.69518 9.39239