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 S S O O O O N C C C C C C C C C H H H H H H H H H H H 1 1 2 2 2 2 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 250.23059999999987 AuxInfo=1/0/N:16,14,10,11,12,13,8,9,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27nSSOO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;s1;s1;s1;;;s3;s2;s8;s8;s9s10;s9s11;s1;s2s6s7;s7;s10;s11;s12;s13;s14;s14;s14;s7;s16;s16;s16;/rC:3.5954,-.6096,-.2834;-3.0571,1.249,-.1265;2.8059,.6931,.2962;3.2427,-.7979,-1.6735;4.9651,-.3511,.0894;-2.7877,-1.3944,-.0068;-4.9068,-.5943,-.1846;1.4305,.7853,.1624;-1.3073,1.0389,-.0139;.8639,1.1362,-1.0512;.6547,.5719,1.2915;-.5154,1.2571,-1.1342;-.7194,.7106,1.2029;2.939,-1.9401,.6785;-3.5789,-.4832,-.1003;-5.6059,-1.8599,-.1871;1.4792,1.3282,-1.9192;1.1209,.3159,2.2343;-.9697,1.5214,-2.0797;-1.3292,.5628,2.0841;3.4682,-2.8436,.3752;3.1148,-1.7509,1.7349;1.8767,-2.0642,.4792;-5.4692,.237,-.2873;-4.9364,-2.6598,.1149;-5.9996,-2.0922,-1.1773;-6.4358,-1.8245,.5168; 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 909 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 672 ENuc 1354.2675342180 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 7.320e-06 Time for diagonalization 0.156 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.080 sec Total time needed 0.238 sec 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 250.23059999999987 AuxInfo=1/0/N:16,14,10,11,12,13,8,9,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27nSSOO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;s1;s1;s1;;;s3;s2;s8;s8;s9s10;s9s11;s1;s2s6s7;s7;s10;s11;s12;s13;s14;s14;s14;s7;s16;s16;s16;/rC:3.5954,-.6096,-.2834;-3.0571,1.249,-.1265;2.8059,.6931,.2962;3.2427,-.7979,-1.6735;4.9651,-.3511,.0894;-2.7877,-1.3944,-.0068;-4.9068,-.5943,-.1846;1.4305,.7853,.1624;-1.3073,1.0389,-.0139;.8639,1.1362,-1.0512;.6547,.5719,1.2915;-.5154,1.2571,-1.1343;-.7194,.7106,1.2029;2.939,-1.9401,.6785;-3.5789,-.4832,-.1003;-5.6059,-1.8599,-.1871;1.4792,1.3282,-1.9192;1.1209,.3159,2.2343;-.9697,1.5214,-2.0797;-1.3292,.5628,2.0841;3.4682,-2.8436,.3752;3.1148,-1.7509,1.7349;1.8767,-2.0642,.4792;-5.4692,.237,-.2873;-4.9364,-2.6598,.1149;-5.9996,-2.0922,-1.1773;-6.4358,-1.8245,.5168; 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" 250.23059999999987 AuxInfo=1/0/N:16,14,10,11,12,13,8,9,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27nSSOO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;s1;s1;s1;;;s3;s2;s8;s8;s9s10;s9s11;s1;s2s6s7;s7;s10;s11;s12;s13;s14;s14;s14;s7;s16;s16;s16;/rC:3.5954,-.6096,-.2834;-3.0571,1.249,-.1265;2.8059,.6931,.2962;3.2427,-.7979,-1.6735;4.9651,-.3511,.0894;-2.7877,-1.3944,-.0068;-4.9068,-.5943,-.1846;1.4305,.7853,.1624;-1.3073,1.0389,-.0139;.8639,1.1362,-1.0512;.6547,.5719,1.2915;-.5154,1.2571,-1.1342;-.7194,.7106,1.2029;2.939,-1.9401,.6785;-3.5789,-.4832,-.1003;-5.6059,-1.8599,-.1871;1.4792,1.3282,-1.9192;1.1209,.3159,2.2343;-.9697,1.5214,-2.0797;-1.3292,.5628,2.0841;3.4682,-2.8436,.3752;3.1148,-1.7509,1.7349;1.8767,-2.0642,.4792;-5.4692,.237,-.2873;-4.9364,-2.6598,.1149;-5.9996,-2.0922,-1.1773;-6.4358,-1.8245,.5168; 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 1570 GEPOL Volume 1749.5130 GEPOL Surface-area 968.4321 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1501.73857188 1354.26753422 -2856.00610609 -4754.00036653 1897.99426044 -0.03716228 -2998.99130522 1497.25273334 2.00299605 68.000025766915 68.000025766915 136.000051533830 -103.607178702983 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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93.3120 93.4023 93.4842 93.9121 94.1803 94.2398 94.4470 94.8282 95.3098 95.5143 95.6452 96.0106 96.2043 96.5697 96.8539 97.3285 97.6119 97.7167 98.0008 98.0662 98.3848 98.6368 98.8127 98.8347 99.1511 99.3947 99.5756 100.0839 100.4838 100.7090 101.1560 101.5651 101.7467 102.6565 102.9059 103.1529 103.3963 103.5733 104.0160 104.6622 105.3568 105.7085 105.8544 105.9934 106.0889 106.3456 106.5967 106.9355 107.0088 107.4049 107.9005 108.4988 108.5480 108.7417 108.9183 109.2408 109.4222 109.8137 110.4881 110.7468 111.7090 111.9344 112.0318 112.3467 112.5355 112.8324 113.6490 113.9434 114.2886 114.4721 114.5067 114.7874 115.0214 115.4190 115.6330 115.9292 116.0801 116.8704 116.9974 117.3096 117.9006 118.1325 118.3267 118.6525 118.8807 119.0612 119.3898 119.4854 120.0248 120.1421 120.6224 120.9639 121.3915 122.0502 122.5810 123.1495 123.5861 124.7075 125.7490 126.4235 126.4408 126.7076 126.9962 127.5359 127.8112 129.1540 129.7290 130.1137 130.6104 131.0055 131.2239 131.3941 131.5736 131.8847 132.4371 132.5684 134.1834 135.4439 138.1389 138.2643 138.3592 138.6046 138.7574 139.2800 139.6966 140.3042 140.6084 141.3257 141.4659 141.7787 141.9100 142.0944 142.2085 142.2761 142.4421 142.7168 142.9095 143.3114 143.6304 143.9804 144.1222 144.1848 144.3742 144.8612 145.2287 145.9127 146.3020 146.3272 147.0015 147.2142 147.4681 147.5602 147.6762 147.9697 148.0352 148.4909 148.6961 149.3804 149.8307 150.2637 150.5886 151.7125 152.3673 152.6800 152.8816 153.4938 153.8248 154.0599 154.2651 154.4534 154.7421 154.9459 155.3341 155.6051 155.8606 156.5692 156.8821 158.9259 159.6007 159.8186 160.3601 164.7788 166.0780 167.6265 169.6887 169.9032 170.8758 173.1972 173.5627 174.1483 175.3976 176.3749 176.6251 177.2216 179.2226 180.4802 181.2647 183.1037 183.8460 184.6402 184.7576 185.0717 185.7213 186.5076 186.8790 188.0846 189.0298 189.3611 189.5568 190.3464 190.6347 191.1002 192.5283 193.4629 194.8132 195.7550 197.7322 200.3416 202.2972 205.3588 212.4534 217.7432 247.7559 257.1835 257.2403 262.5613 263.6516 274.8547 550.2481 612.8293 615.1658 628.4414 631.0757 633.9482 635.9939 636.7691 642.6534 646.1306 653.9901 898.0948 1188.9350 1195.6939 1197.0191 1205.2825 -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 S S O O O O N C C C C C C C C C H H H H H H H H H H H 0.870599 -0.098785 -0.305483 -0.489334 -0.497197 -0.485631 -0.173712 0.182620 0.075733 -0.132094 -0.139735 -0.127180 -0.145377 -0.249795 0.304439 -0.139305 0.152419 0.159826 0.139838 0.144127 0.158146 0.145647 0.147837 0.170191 0.104565 0.113234 0.114406 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 S S O O O O N C C C C C C C C C H H H H H H H H H H H 15.1294 16.0988 8.3055 8.4893 8.4972 8.4856 7.1737 5.8174 5.9243 6.1321 6.1397 6.1272 6.1454 6.2498 5.6956 6.1393 0.8476 0.8402 0.8602 0.8559 0.8419 0.8544 0.8522 0.8298 0.8954 0.8868 0.8856 16.0000 16.0000 8.0000 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 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0.9750 0.9784 0.9467 0.9542 0.9441 0.9853 0.9815 0.9808 0 2 0 3 0 4 0 13 1 8 1 14 2 7 5 14 6 14 6 15 6 23 7 9 7 10 8 11 8 12 9 11 9 16 10 12 10 17 11 18 12 19 13 20 13 21 13 22 15 24 15 25 15 26 -0.011680301 -1501.750252176476 -12.96523 9.75848 -3.20676 -8.26545 7.76290 -0.50254 2.89400 -1.73268 1.16132 3.44739 8.76257