Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O N N 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 H 1 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.6908,.5879,-.8091;-.7418,1.4229,1.0597;1.3984,-.9457,.362;.2492,1.6188,-.9812;2.6316,1.1141,-.3808;2.4119,.0454,.6825;1.5171,2.1438,-.5297;1.0526,-1.717,1.534;1.8055,-1.8145,-.7173;-2.8509,.1653,-.0881;-2.6825,-1.1959,.5559;-.7132,1.2103,-.138;-2.3071,-2.2946,-.4259;3.5348,1.6661,-.1053;2.8526,.6635,-1.3524;2.1203,.5399,1.6134;3.3806,-.4435,.8911;1.3596,2.664,.4153;1.8342,2.9029,-1.2473;.193,1.3082,-1.939;1.9026,-2.2751,1.9601;.276,-2.4442,1.2912;.6623,-1.0642,2.3162;2.7355,-2.3678,-.5053;1.9598,-1.2552,-1.6403;1.0254,-2.5503,-.9184;-3.6418,.1274,-.8391;-3.1372,.9147,.6522;-1.9519,-1.1423,1.366;-3.6396,-1.4364,1.0275;-1.3274,-2.1266,-.8747;-2.2737,-3.2654,.0698;-3.0336,-2.368,-1.238; 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 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 920.4506646374 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 1.183e-04 Time for diagonalization 0.170 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.086 sec Total time needed 0.258 sec 8 8 7 7 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 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.6908,.5879,-.8091;-.7418,1.4229,1.0597;1.3984,-.9457,.362;.2492,1.6188,-.9812;2.6316,1.1141,-.3808;2.4119,.0454,.6825;1.5171,2.1438,-.5297;1.0526,-1.717,1.534;1.8055,-1.8145,-.7173;-2.8509,.1653,-.0881;-2.6825,-1.1959,.5559;-.7132,1.2103,-.138;-2.3071,-2.2946,-.4259;3.5348,1.6661,-.1053;2.8526,.6635,-1.3524;2.1203,.5399,1.6134;3.3806,-.4435,.8911;1.3596,2.664,.4153;1.8342,2.9029,-1.2473;.193,1.3082,-1.939;1.9026,-2.2751,1.9601;.276,-2.4442,1.2912;.6623,-1.0642,2.3162;2.7355,-2.3677,-.5053;1.9598,-1.2552,-1.6403;1.0254,-2.5503,-.9184;-3.6418,.1274,-.8391;-3.1372,.9147,.6522;-1.9519,-1.1423,1.366;-3.6396,-1.4364,1.0275;-1.3274,-2.1266,-.8747;-2.2737,-3.2654,.0698;-3.0336,-2.368,-1.238; 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" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.6908,.5879,-.8091;-.7418,1.4229,1.0597;1.3984,-.9457,.362;.2492,1.6188,-.9812;2.6316,1.1141,-.3808;2.4119,.0454,.6825;1.5171,2.1438,-.5297;1.0526,-1.717,1.534;1.8055,-1.8145,-.7173;-2.8509,.1653,-.0881;-2.6825,-1.1959,.5559;-.7132,1.2103,-.138;-2.3071,-2.2946,-.4259;3.5348,1.6661,-.1053;2.8526,.6635,-1.3524;2.1203,.5399,1.6134;3.3806,-.4435,.8911;1.3596,2.664,.4153;1.8342,2.9029,-1.2473;.193,1.3082,-1.939;1.9026,-2.2751,1.9601;.276,-2.4442,1.2912;.6623,-1.0642,2.3162;2.7355,-2.3678,-.5053;1.9598,-1.2552,-1.6403;1.0254,-2.5503,-.9184;-3.6418,.1274,-.8391;-3.1372,.9147,.6522;-1.9519,-1.1423,1.366;-3.6396,-1.4364,1.0275;-1.3274,-2.1266,-.8747;-2.2737,-3.2654,.0698;-3.0336,-2.368,-1.238; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 2004 GEPOL Volume 1428.1936 GEPOL Surface-area 882.9043 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.05941532 920.45066464 -1535.51007995 -2663.41481714 1127.90473719 -0.02100058 -1227.26776040 612.20834508 2.00465703 52.000090323731 52.000090323731 104.000180647463 -59.913484886648 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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59.6148 59.8687 60.1086 60.5135 60.8954 61.4161 61.7908 61.8722 62.2266 62.5102 63.2906 63.5824 63.9126 64.4020 64.7135 65.1802 65.7717 66.4770 66.8008 67.6367 67.8716 68.3842 68.5317 69.6487 70.1029 70.3516 70.6650 71.0085 71.2013 71.7298 71.8571 72.5019 72.6159 73.5229 73.7377 73.9115 74.1629 74.2643 74.7923 75.0031 75.1657 75.7663 75.7965 76.3956 76.4598 76.8572 77.2709 77.5113 77.8879 78.1521 78.4077 78.7787 79.0615 79.3936 79.8312 80.0094 80.0925 80.2540 80.6451 80.8329 80.9060 81.2380 81.3553 81.6869 81.7844 81.9533 82.0546 82.1995 82.7524 82.9539 83.2093 83.4967 83.8395 83.9735 84.2190 84.7615 85.0904 85.2497 85.6713 85.7140 85.8495 86.0182 86.4294 86.4501 86.8578 86.9501 87.0035 87.1662 87.3022 87.5346 87.6748 88.1421 88.2391 88.3120 88.4452 88.7336 88.7755 89.1025 89.3763 89.5022 89.7036 90.0150 90.1689 90.3759 90.5683 90.8816 91.0225 91.1805 91.5298 91.6349 91.8948 92.2305 92.5651 92.8642 93.2961 93.4181 93.8135 94.0668 94.3853 94.5327 94.8369 95.0551 95.2880 95.3952 95.6918 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124.3408 124.6488 125.2495 125.3342 125.5833 125.9201 126.0298 126.6172 127.1564 127.4023 127.8971 128.3288 128.9263 129.1530 129.7446 129.9195 130.7081 130.7566 130.8693 131.3492 131.8288 132.2318 132.3676 132.7117 133.3264 133.6855 133.8151 133.9950 134.2579 135.0158 135.4000 135.5278 135.9432 136.0142 136.5078 136.7640 136.9648 137.1139 137.4975 138.3317 138.8955 139.1189 139.3993 139.5760 139.6832 140.6934 140.9765 141.1508 141.2653 141.6701 141.9451 142.1620 142.4675 142.8546 143.2595 143.5553 144.1092 144.5659 144.9297 145.3758 145.4711 145.6676 146.2962 146.7998 146.9068 147.0839 147.3914 147.9342 148.2848 148.6527 148.8098 148.8996 149.2585 149.4182 149.6580 149.9666 149.9826 150.5070 150.8651 151.1526 151.4259 151.9986 152.2835 152.5697 152.7126 152.8097 152.9777 153.1646 153.9058 153.9105 154.1206 154.3158 154.7575 155.1018 155.7057 156.1294 156.4165 156.7022 156.9069 157.2266 157.3713 157.5855 157.9110 158.2775 158.2934 158.5560 158.8258 159.0697 159.2481 159.6643 160.2720 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H H H H 8.3332 8.5389 7.2245 7.2113 6.1369 6.0884 6.0277 6.2098 6.2001 5.9742 6.1196 5.5258 6.2841 0.9199 0.9247 0.9103 0.9201 0.9105 0.8966 0.8374 0.9067 0.9044 0.9008 0.9151 0.9001 0.9058 0.8921 0.8988 0.9308 0.9174 0.9262 0.9011 0.9067 8.0000 8.0000 7.0000 7.0000 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 1.0000 1.0000 1.0000 -0.3332 -0.5389 -0.2245 -0.2113 -0.1369 -0.0884 -0.0277 -0.2098 -0.2001 0.0258 -0.1196 0.4742 -0.2841 0.0801 0.0753 0.0897 0.0799 0.0895 0.1034 0.1626 0.0933 0.0956 0.0992 0.0849 0.0999 0.0942 0.1079 0.1012 0.0692 0.0826 0.0738 0.0989 0.0933 2.0488 1.9614 2.8611 3.1710 3.8726 3.8617 3.8682 3.9079 3.9327 3.8506 3.8601 4.4019 3.9227 1.0199 1.0108 1.0052 1.0164 1.0225 1.0029 1.0229 1.0095 0.9894 0.9992 1.0095 0.9936 0.9929 0.9976 1.0182 1.0157 1.0156 1.0063 1.0013 1.0064 2.0488 1.9614 2.8611 3.1710 3.8726 3.8617 3.8682 3.9079 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