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 24 25 26 27 28 29 30 31 32 33 S O N 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 H H 1 2 3 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 5 5 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-1.1091,-.544,-.945;-.8677,1.53,.6674;1.0724,.4595,.1874;1.7769,-.6616,-.4135;1.8805,1.3872,.9709;1.8322,-1.8898,.4854;2.6092,2.4169,.1159;-.2573,.6378,.1056;2.5894,-3.0311,-.1736;1.6908,3.3263,-.6847;-2.8313,-.0495,-.6634;-3.449,-.6361,.596;-3.5841,-2.149,.5585;2.7908,-.3261,-.6403;1.3379,-.9123,-1.3818;2.6066,.7996,1.5376;1.2463,1.8851,1.7025;2.3122,-1.6225,1.431;.8158,-2.2088,.7288;3.2277,3.0164,.7894;3.3055,1.9093,-.5581;2.6323,-3.9037,.4788;2.1113,-3.3409,-1.1048;3.6171,-2.7472,-.4089;1.0951,2.7684,-1.409;1.0033,3.8744,-.0385;2.2697,4.0614,-1.2456;-3.3636,-.4017,-1.55;-2.8864,1.0384,-.6727;-2.8703,-.3281,1.4696;-4.4391,-.1854,.7123;-4.1864,-2.4715,-.2936;-2.6122,-2.6398,.4817;-4.0671,-2.5224,1.4624; 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 870 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 708 ENuc 982.9955184314 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 7.715e-05 Time for diagonalization 0.177 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.097 sec Total time needed 0.277 sec 16 8 7 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 1 1 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-1.1091,-.544,-.945;-.8677,1.53,.6674;1.0724,.4595,.1874;1.7769,-.6616,-.4135;1.8805,1.3872,.9709;1.8322,-1.8898,.4854;2.6092,2.4169,.1159;-.2573,.6378,.1056;2.5894,-3.0311,-.1736;1.6908,3.3263,-.6847;-2.8313,-.0495,-.6634;-3.449,-.6361,.596;-3.5841,-2.149,.5585;2.7908,-.3261,-.6403;1.3379,-.9123,-1.3818;2.6066,.7996,1.5376;1.2463,1.8851,1.7025;2.3122,-1.6225,1.431;.8158,-2.2088,.7288;3.2277,3.0164,.7894;3.3055,1.9093,-.5581;2.6323,-3.9037,.4788;2.1113,-3.3409,-1.1048;3.6171,-2.7472,-.4089;1.0951,2.7684,-1.409;1.0033,3.8744,-.0385;2.2697,4.0614,-1.2456;-3.3636,-.4017,-1.55;-2.8864,1.0384,-.6727;-2.8703,-.3281,1.4696;-4.4391,-.1854,.7123;-4.1864,-2.4715,-.2936;-2.6122,-2.6398,.4817;-4.0671,-2.5224,1.4624; 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" 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-1.1091,-.544,-.945;-.8677,1.53,.6674;1.0724,.4595,.1874;1.7769,-.6616,-.4135;1.8805,1.3872,.9709;1.8322,-1.8898,.4854;2.6092,2.4169,.1159;-.2573,.6378,.1056;2.5894,-3.0311,-.1736;1.6908,3.3263,-.6847;-2.8313,-.0495,-.6634;-3.449,-.6361,.596;-3.5841,-2.149,.5585;2.7908,-.3261,-.6403;1.3379,-.9123,-1.3818;2.6066,.7996,1.5376;1.2463,1.8851,1.7025;2.3122,-1.6225,1.431;.8158,-2.2088,.7288;3.2277,3.0164,.7894;3.3055,1.9093,-.5581;2.6323,-3.9037,.4788;2.1113,-3.3409,-1.1048;3.6171,-2.7472,-.4089;1.0951,2.7684,-1.409;1.0033,3.8744,-.0385;2.2697,4.0614,-1.2456;-3.3636,-.4017,-1.55;-2.8864,1.0384,-.6727;-2.8703,-.3281,1.4696;-4.4391,-.1854,.7123;-4.1864,-2.4715,-.2936;-2.6122,-2.6398,.4817;-4.0671,-2.5224,1.4624; 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 1988 GEPOL Volume 1639.2148 GEPOL Surface-area 948.7943 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -921.99458296 982.99551843 -1904.99010139 -3212.00072667 1307.01062528 -0.01612004 -1840.74306610 918.74848314 2.00353318 55.999973008802 55.999973008802 111.999946017604 -71.977010073554 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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81.5492 81.7045 81.9897 82.2309 82.3208 82.7257 83.1731 83.2469 83.5803 83.9692 84.8769 84.9923 85.0531 85.1789 85.5456 85.8086 85.8648 86.0720 86.1537 86.3350 86.4507 86.8691 87.0215 87.1565 87.2823 87.4662 87.5569 87.5944 87.9156 88.1314 88.2738 88.4470 88.5408 88.6011 88.9213 89.2124 89.2612 89.3289 89.4427 89.7658 90.0274 90.1049 90.2437 90.3907 90.7323 90.9837 91.0136 91.0889 91.4823 91.8192 91.9982 92.3524 92.7252 92.9063 93.0594 93.3785 93.7084 94.2595 94.3923 94.7831 94.9415 95.2142 95.4483 95.5439 96.1219 96.5574 96.7748 97.0381 97.1611 97.5564 97.7761 98.0956 98.1995 98.5590 98.9678 99.1968 99.2832 99.5448 99.7728 100.2813 100.4053 100.9179 100.9681 101.2491 101.3417 101.5518 101.8246 101.9799 102.1565 102.3668 102.5782 102.7113 102.7664 103.1674 103.1973 103.2777 103.3985 103.7339 104.2865 104.3108 104.6883 105.0015 105.2418 105.6289 105.9520 106.7540 106.8622 107.1810 107.5128 107.5740 107.8716 108.0129 108.0431 108.2150 108.4748 108.6707 109.1228 109.3262 109.3568 109.5411 109.8432 110.2101 110.3939 110.5224 110.7584 111.0740 111.2177 111.4601 111.5494 111.7409 112.1550 112.3709 112.7820 112.8958 112.9561 113.0822 113.2962 113.5563 113.6646 113.7381 114.0975 114.1757 114.4764 114.5396 114.6754 114.9447 115.0992 115.3353 115.5060 115.6190 115.8162 116.1112 116.3116 116.4566 116.8292 116.9981 117.2662 117.3022 117.7220 118.0666 118.2249 118.7355 118.9468 119.1371 119.4424 119.6451 119.7577 120.0958 120.2157 120.4025 120.6067 121.1585 121.2655 121.5075 121.7388 122.0104 122.2052 122.6082 122.7239 123.0820 123.7781 124.0234 124.8561 125.3105 125.7033 125.8328 126.0187 126.4582 126.8019 127.2434 127.4875 127.7707 127.9797 128.1553 128.6035 128.8318 129.3858 129.5785 130.0027 130.1789 130.8151 130.9637 132.0939 132.2389 132.3272 132.4105 132.7800 133.3995 133.6518 134.0322 134.0799 134.7246 135.0274 135.2021 135.8736 136.0629 136.2959 136.9122 137.0767 137.2857 137.3514 137.9276 138.1432 138.2786 138.3297 138.6080 139.4210 139.9201 140.2196 140.8659 141.5679 143.0287 143.4086 143.5312 144.1005 144.2542 144.5531 144.8399 145.0348 145.2878 145.8083 146.3310 146.7107 146.9441 147.1584 147.9592 148.2659 148.6391 148.7370 148.8865 149.0399 149.0717 149.1582 149.4234 150.0175 150.4892 150.5939 150.8229 151.2099 151.3650 151.6775 152.1640 152.2813 152.4195 152.5053 152.8335 153.2617 153.3103 153.5318 153.6333 153.9423 154.5126 154.5812 154.7618 155.0537 155.1656 155.2720 155.8372 156.7137 157.3061 157.6811 157.8587 158.0112 158.0880 158.3038 158.7039 158.8278 159.0296 159.2071 159.3403 159.8226 159.9995 160.7938 162.5833 164.5086 165.6665 168.8436 169.7719 177.0605 177.9637 180.6338 183.1892 188.1601 188.8920 189.9150 190.6814 192.9495 195.0379 197.8924 201.0511 248.0740 258.4027 263.2743 544.2872 634.0152 636.9911 639.9426 640.1468 640.4339 641.9309 642.1657 646.1070 646.4595 647.1038 903.3197 1199.3714 -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 30 31 32 33 S O N C C C C C C C C C C H H H H H H H H 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