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 S O O N N C C C C C C C H H H H H H H H H H H H H H 1 2 2 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 176.15209999999996 AuxInfo=1/0/N:9,8,12,10,7,6,11,5,4,3,2,1/CRV:5.3,7.3,9.2,10.1/rA:26nSOO1N2NCC3CCCC3CHHHHHHHHHHHHHH/rB:;;s2;;s1;s4s6;s6;s7;s1;s2s3s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:-3.0738,.6287,-.0511;1.3445,-.4096,-.947;3.5036,-.077,-1.0902;.2801,-.5513,-.0708;2.5501,.0218,.9642;-2.0402,-.8679,.1769;-.8201,-.7187,-.6844;-1.784,-1.1954,1.6348;-.9832,-.7558,-2.1691;-2.0758,1.887,.7729;2.5406,-.1488,-.3568;3.7795,.279,1.6748;-2.6547,-1.6585,-.2641;-1.2173,-2.1233,1.7234;-1.2239,-.4164,2.1495;-2.7319,-1.331,2.1542;-2.0239,-.9148,-2.4413;-.6531,.1753,-2.6313;-.3897,-1.562,-2.6036;-1.0564,1.9168,.3893;-2.0547,1.7536,1.853;-2.5431,2.8479,.5596;1.6933,-.098,1.4803;4.4162,-.6059,1.732;3.5317,.5855,2.6877;4.3473,1.0838,1.2093; 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 744 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 579 ENuc 842.1537486162 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 8.316e-05 Time for diagonalization 0.204 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.149 sec Total time needed 0.356 sec 16 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 176.15209999999996 AuxInfo=1/0/N:9,8,12,10,7,6,11,5,4,3,2,1/CRV:5.3,7.3,9.2,10.1/rA:26nSOO1N2NCC3CCCC3CHHHHHHHHHHHHHH/rB:;;s2;;s1;s4s6;s6;s7;s1;s2s3s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:-3.0738,.6287,-.0511;1.3445,-.4096,-.947;3.5036,-.077,-1.0902;.2801,-.5513,-.0708;2.5501,.0218,.9642;-2.0402,-.8679,.1769;-.8201,-.7187,-.6844;-1.784,-1.1954,1.6348;-.9832,-.7558,-2.1691;-2.0758,1.887,.7729;2.5406,-.1488,-.3568;3.7795,.279,1.6748;-2.6547,-1.6585,-.2641;-1.2173,-2.1233,1.7234;-1.2239,-.4164,2.1495;-2.7319,-1.331,2.1542;-2.0239,-.9148,-2.4413;-.6531,.1753,-2.6313;-.3897,-1.562,-2.6036;-1.0564,1.9168,.3893;-2.0547,1.7536,1.853;-2.5431,2.8479,.5596;1.6933,-.098,1.4803;4.4162,-.6059,1.732;3.5317,.5855,2.6877;4.3473,1.0838,1.2093; 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" 176.15209999999996 AuxInfo=1/0/N:9,8,12,10,7,6,11,5,4,3,2,1/CRV:5.3,7.3,9.2,10.1/rA:26nSOO1N2NCC3CCCC3CHHHHHHHHHHHHHH/rB:;;s2;;s1;s4s6;s6;s7;s1;s2s3s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:-3.0738,.6287,-.0511;1.3445,-.4096,-.947;3.5036,-.077,-1.0902;.2801,-.5513,-.0708;2.5501,.0218,.9642;-2.0402,-.8679,.1769;-.8201,-.7187,-.6844;-1.784,-1.1954,1.6348;-.9832,-.7558,-2.1691;-2.0758,1.887,.7729;2.5406,-.1488,-.3568;3.7795,.279,1.6748;-2.6547,-1.6585,-.2641;-1.2173,-2.1233,1.7234;-1.2239,-.4164,2.1495;-2.7319,-1.331,2.1542;-2.0239,-.9148,-2.4413;-.6531,.1753,-2.6313;-.3897,-1.562,-2.6036;-1.0564,1.9168,.3893;-2.0547,1.7536,1.853;-2.5431,2.8479,.5596;1.6933,-.098,1.4803;4.4162,-.6059,1.732;3.5317,.5855,2.6877;4.3473,1.0838,1.2093; 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 1524 GEPOL Volume 1431.5825 GEPOL Surface-area 833.3226 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -933.38329171 842.15374862 -1775.53704033 -2950.07884968 1174.54180935 -0.02618754 -1863.75687392 930.37358220 2.00323495 51.000101359219 51.000101359219 102.000202718437 -70.164899085824 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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34.0010 34.2260 34.9127 35.2754 35.6322 35.9442 36.2746 36.5797 36.8737 37.1464 37.4162 37.5557 38.0609 38.5112 38.9719 39.2305 39.3251 39.5420 39.8409 40.3147 40.4484 40.5751 40.9661 41.0830 41.3438 41.6421 41.7967 42.1099 42.2200 42.6301 42.8217 43.0492 43.1531 43.4239 43.5142 43.9829 44.1833 44.3947 44.5674 44.6755 44.8825 45.3212 45.3897 45.6216 46.0328 46.1563 46.2146 46.6439 46.8300 47.2180 47.7898 48.1028 48.3575 48.7123 49.0160 49.4541 49.7272 50.0757 50.3604 50.4849 50.7447 51.3952 51.7610 52.3373 53.1189 53.8993 54.2429 54.3398 54.5158 54.7170 55.9166 56.5012 56.8130 57.1249 57.4585 57.8079 58.4197 58.7300 59.1001 59.2227 59.6940 60.4810 60.9504 61.6461 62.4001 62.8341 63.3874 63.5361 64.2551 64.5947 65.2012 65.7166 66.0606 66.6402 67.0358 67.8389 68.0684 68.9156 69.6853 70.2020 70.6571 70.9720 71.8253 71.9715 72.3521 72.5333 72.8470 73.1300 73.2506 73.6410 74.5636 74.8433 74.8603 75.4280 75.7046 75.9895 76.1425 76.6084 77.3312 77.4307 77.5780 78.6805 78.8898 79.0217 79.4015 79.6981 79.7938 80.0393 80.3863 80.5435 81.2305 81.6171 81.7185 82.0601 82.3103 82.5150 82.6311 82.7651 83.1601 83.3855 83.5732 83.6489 83.9049 84.1673 84.5462 84.9790 85.3060 85.3684 85.6046 85.8580 85.9708 86.4159 86.6819 87.1931 87.5305 87.7340 88.0824 88.4692 88.4767 88.6557 89.2632 89.7439 90.1508 90.4545 90.8439 91.0885 91.5609 92.0810 92.4323 92.7656 92.9302 93.2515 93.7459 93.8787 94.1417 94.4942 94.8940 94.9763 95.1553 95.1846 95.6407 95.8913 96.4045 96.4450 96.7519 96.9637 97.2195 97.4370 97.9636 98.1012 98.4312 98.4895 98.7678 99.1572 99.2412 99.7262 99.8805 100.0565 100.5898 100.6153 101.1651 101.2930 101.4253 101.8357 102.0863 102.4804 103.0101 103.0437 103.6814 104.1197 104.6023 105.6298 105.7110 106.4176 106.5097 107.0457 107.4092 107.6188 107.7073 108.0596 108.4070 108.5213 109.0156 109.2505 109.4986 109.7345 109.8324 110.0503 110.3776 110.6101 110.8485 111.3213 111.5198 111.7497 112.2997 112.9220 113.0657 113.3479 113.5667 113.8369 114.1849 114.5325 114.5910 114.9503 115.1448 115.4654 115.7139 115.7360 115.9001 116.1590 116.5011 116.6024 117.1616 117.3400 118.0317 118.3212 118.7303 119.4337 119.6023 120.1342 120.3693 121.1927 121.4701 121.8824 122.4008 122.9840 123.4063 123.9847 124.2310 124.6830 125.5695 125.9801 126.9131 127.1579 127.9504 128.1097 128.1261 128.4302 129.0245 129.8634 130.2718 130.6598 131.3332 131.7854 131.9480 132.1086 132.7906 132.9092 133.3265 133.6030 134.3220 134.7262 135.5048 136.3862 136.5027 136.7003 137.6973 139.0976 139.7005 139.8133 140.4033 141.0750 141.3661 141.5608 142.0023 142.0359 142.4753 143.0602 143.3394 143.4534 143.9308 144.2749 144.4314 144.7439 144.9903 145.3910 145.8406 146.7063 146.9355 147.2874 147.3674 147.7735 147.9363 148.2560 148.3098 148.6314 148.9147 149.0940 149.7411 149.9683 150.3142 150.8695 151.1253 151.3470 151.8890 152.5933 153.1288 153.9572 154.0465 154.6817 155.0588 155.4960 155.6880 156.1170 156.7140 156.8977 156.9977 157.3772 157.9468 158.1139 159.1936 159.8854 162.4456 163.4474 164.0169 165.5106 166.3503 169.3445 171.3117 172.0500 176.4109 177.7814 178.8509 181.2453 182.0743 182.4568 187.8398 187.9349 188.5570 188.8692 189.3496 190.7153 192.3309 192.9093 195.7607 198.6016 199.0855 201.1086 202.6366 214.0715 248.7301 257.0228 262.3204 538.0451 628.3539 632.2627 639.6276 644.9377 645.6678 647.3543 648.1203 882.2691 899.2161 1196.9632 1207.1873 -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 S O O N N C C C C C C C H H H H H H H H H H H H H H -0.163159 -0.180452 -0.516886 -0.230578 -0.228998 0.098454 0.128384 -0.292837 -0.247880 -0.282731 0.445367 -0.155541 0.116556 0.107886 0.084209 0.103046 0.089987 0.116956 0.119911 0.117278 0.114973 0.132978 0.192480 0.113235 0.110355 0.107007 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 S O O N N C C C C C C C H H H H H H H H H H H H H H 16.1632 8.1805 8.5169 7.2306 7.2290 5.9015 5.8716 6.2928 6.2479 6.2827 5.5546 6.1555 0.8834 0.8921 0.9158 0.8970 0.9100 0.8830 0.8801 0.8827 0.8850 0.8670 0.8075 0.8868 0.8896 0.8930 16.0000 8.0000 8.0000 7.0000 7.0000 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 -0.1632 -0.1805 -0.5169 -0.2306 -0.2290 0.0985 0.1284 -0.2928 -0.2479 -0.2827 0.4454 -0.1555 0.1166 0.1079 0.0842 0.1030 0.0900 0.1170 0.1199 0.1173 0.1150 0.1330 0.1925 0.1132 0.1104 0.1070 2.1659 2.0454 2.0037 2.7982 3.1523 3.8207 3.8254 3.9557 3.9652 4.0037 4.4192 3.8963 1.0022 1.0063 1.0019 1.0109 1.0140 1.0003 1.0027 1.0016 0.9927 0.9995 1.0167 0.9891 0.9982 0.9976 2.1659 2.0454 2.0037 2.7982 3.1523 3.8207 3.8254 3.9557 3.9652 4.0037 4.4192 3.8963 1.0022 1.0063 1.0019 1.0109 1.0140 1.0003 1.0027 1.0016 0.9927 0.9995 1.0167 0.9891 0.9982 0.9976 -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 0.0000 -0.0000 0.9280 1.0511 0.8305 1.1279 1.9179 1.8016 1.3015 0.9104 0.9414 0.9474 0.9375 0.9859 0.9773 0.9901 0.9841 0.9934 0.9964 0.9686 0.9711 0.9705 0.9784 0.9687 0.9842 0.9820 0.9830 0 5 0 9 1 3 1 10 2 10 3 6 4 10 4 11 4 22 5 6 5 7 5 12 6 8 7 13 7 14 7 15 8 16 8 17 8 18 9 19 9 20 9 21 11 23 11 24 11 25 -0.009943937 -933.393235649766 -2.18867 0.70805 -1.48062 0.58989 -0.72151 -0.13162 7.55269 -5.73397 1.81871 2.34889 5.97039