Orca 5.0.4 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-1.8184,.569,.2747;-.8472,-.4512,1.0472;-2.3105,-.3513,-.9288;-3.0117,.7108,1.3045;-1.2685,1.8806,-.1116;3.2657,-1.4636,.3104;3.3926,.5809,-.6484;.3621,-.8883,.5226;1.382,-.0326,.5027;2.7507,-.3797,.0456;.3077,-2.3066,.0871;4.7841,.4302,-1.0117;2.7782,1.8198,-1.0772;-2.9951,.2263,-2.0476;-3.6895,-.4168,1.8729;1.2188,.9716,.8754;-.4973,-2.4516,-.6347;1.2382,-2.6359,-.3623;.0948,-2.9545,.9403;4.8958,.3191,-2.0924;5.3462,1.3137,-.7036;5.2212,-.4379,-.5291;3.0088,2.6448,-.3986;3.1586,2.0814,-2.0646;1.6983,1.7314,-1.1633;-3.1841,-.5818,-2.7479;-2.386,.9852,-2.5365;-3.9464,.6633,-1.7459;-3.9735,-1.1446,1.1128;-4.5903,-.0341,2.3458;-3.0701,-.9008,2.6274; 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 913 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 700 ENuc 1250.3003149030 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 6.159e-05 Time for diagonalization 0.179 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.150 sec Total time needed 0.331 sec 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-1.8184,.569,.2747;-.8472,-.4512,1.0472;-2.3105,-.3513,-.9288;-3.0117,.7108,1.3045;-1.2685,1.8806,-.1116;3.2657,-1.4636,.3104;3.3926,.5809,-.6484;.3621,-.8883,.5226;1.382,-.0326,.5027;2.7507,-.3797,.0456;.3077,-2.3066,.0871;4.7841,.4302,-1.0117;2.7782,1.8198,-1.0772;-2.9951,.2263,-2.0476;-3.6895,-.4168,1.873;1.2188,.9716,.8754;-.4973,-2.4516,-.6347;1.2382,-2.6359,-.3623;.0948,-2.9545,.9403;4.8958,.3191,-2.0924;5.3462,1.3137,-.7036;5.2212,-.4379,-.5291;3.0088,2.6448,-.3986;3.1586,2.0814,-2.0646;1.6982,1.7314,-1.1633;-3.1841,-.5818,-2.7479;-2.386,.9852,-2.5365;-3.9464,.6633,-1.7459;-3.9735,-1.1446,1.1128;-4.5903,-.0341,2.3458;-3.0701,-.9008,2.6274; 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" 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-1.8184,.569,.2747;-.8472,-.4512,1.0472;-2.3105,-.3513,-.9288;-3.0117,.7108,1.3045;-1.2685,1.8806,-.1116;3.2657,-1.4636,.3104;3.3926,.5809,-.6484;.3621,-.8883,.5226;1.382,-.0326,.5027;2.7507,-.3797,.0456;.3077,-2.3066,.0871;4.7841,.4302,-1.0117;2.7782,1.8198,-1.0772;-2.9951,.2263,-2.0476;-3.6895,-.4168,1.8729;1.2188,.9716,.8754;-.4973,-2.4516,-.6347;1.2382,-2.6359,-.3623;.0948,-2.9545,.9403;4.8958,.3191,-2.0924;5.3462,1.3137,-.7036;5.2212,-.4379,-.5291;3.0088,2.6448,-.3986;3.1586,2.0814,-2.0646;1.6983,1.7314,-1.1633;-3.1841,-.5818,-2.7479;-2.386,.9852,-2.5365;-3.9464,.6633,-1.7459;-3.9735,-1.1446,1.1128;-4.5903,-.0341,2.3458;-3.0701,-.9008,2.6274; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 2.1200 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 1903 GEPOL Volume 1548.5332 GEPOL Surface-area 955.9731 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1086.93346022 1250.30031490 -2337.23377513 -3975.84915057 1638.61537544 -0.03401422 -2169.82156450 1082.88810428 2.00373571 63.000078111637 63.000078111637 126.000156223274 -86.054919608347 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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43.7601 43.9654 44.2385 44.4703 44.5633 44.6660 45.1393 45.6509 45.8045 45.9423 46.3684 46.5524 47.0610 47.1480 47.8738 48.1580 48.3087 48.4221 48.9300 49.1859 49.5089 49.6265 49.9476 50.4235 50.7048 51.0869 51.6772 52.3393 52.5536 52.9161 53.3460 53.6413 53.9733 54.1522 54.4522 55.0363 55.2555 55.4094 56.1308 56.6768 56.9930 57.2655 57.9105 58.4337 58.9509 59.3445 59.6712 60.4363 60.8965 60.9998 61.2727 61.4462 61.9110 62.3131 62.4804 62.8412 62.8958 63.5414 63.8928 64.4091 64.6077 64.7858 65.1394 65.2973 65.7178 66.2905 66.6970 67.2830 67.4833 68.2142 68.9431 69.1435 69.6141 70.6983 70.9700 71.1700 71.5117 71.9366 72.0666 72.2604 72.3954 72.7345 73.0537 73.2042 73.7064 74.2472 74.3002 74.5343 74.9650 75.1503 75.2461 76.7460 76.8106 77.5123 77.7694 77.8812 78.1039 78.2606 78.4425 78.6615 78.6768 78.7509 79.0561 79.2221 79.5260 79.6782 79.9794 80.1559 80.5642 80.6884 80.9447 81.1652 81.4065 81.4264 81.6075 81.8374 82.0830 82.1528 82.2416 82.5518 82.8475 83.0555 83.2063 83.4406 83.8474 83.8873 84.0622 84.1856 84.3732 84.9703 85.0482 85.1726 85.4243 85.7318 85.8225 85.9948 86.2483 86.3939 87.2035 87.2298 87.4878 87.7934 88.0147 88.0892 88.4185 88.7789 88.8334 89.1148 89.2742 89.7040 90.1106 90.2776 90.4807 90.7184 91.1826 91.9256 92.4132 92.7076 92.9160 93.1263 93.3458 93.3939 93.6350 93.8953 94.1207 94.5196 94.7790 95.0455 95.4150 95.6212 95.7292 96.2112 96.4937 96.8302 97.0035 97.2004 97.3222 97.5361 97.7328 97.8304 97.8941 98.3767 98.6054 98.6910 98.8099 99.2608 99.3505 99.8721 100.1969 100.4644 100.5703 100.8704 100.9499 101.2117 101.3160 101.7009 101.7295 102.0738 102.2452 102.5001 102.7155 102.9868 103.5150 104.7222 105.0090 105.0912 105.6600 105.9408 106.3012 106.3745 106.5880 106.8375 107.1653 107.3362 107.6061 107.8508 107.8877 108.5859 108.6978 109.0570 109.4252 109.7144 109.8419 110.3295 111.2562 111.4258 111.8108 111.8855 112.0631 112.4794 112.6391 112.8976 113.2470 113.2851 113.5593 113.9170 114.4432 114.4742 114.7639 114.8667 115.1540 115.2533 115.7025 115.9193 115.9462 116.1328 116.5101 116.7568 117.0645 117.2139 117.4166 118.0619 118.1124 118.3642 118.5976 118.8463 118.9222 119.5698 119.7722 120.1881 120.8837 120.9967 121.7667 122.3896 123.0704 124.0793 124.4143 124.8116 124.8787 125.5300 125.7181 126.0400 126.3207 126.4833 126.8640 127.0463 127.6980 127.9831 128.5240 130.1072 130.6717 131.2376 131.5771 132.1922 132.3464 132.8841 133.0350 133.4636 134.5378 135.9307 136.1518 136.4656 136.7511 137.0738 137.1982 137.4978 137.7506 138.0264 138.5595 138.8700 139.0661 139.1552 139.5881 139.8791 139.9803 140.3328 140.9767 141.1095 141.4701 141.7111 141.7623 142.1839 142.6588 142.8874 143.3770 143.4754 143.5637 143.6492 143.8262 144.0380 144.2350 144.4679 144.6442 145.3055 145.4979 145.8694 145.9735 146.2795 146.3726 146.6080 146.8701 147.0030 147.5269 147.6393 147.7344 147.9043 148.2385 148.7020 149.0227 149.1274 149.4848 149.5915 149.8758 150.2515 150.7031 150.8875 151.0849 151.1267 151.2907 152.0656 152.3477 152.6144 152.8695 152.9623 153.3924 153.8902 154.2944 154.5611 155.0292 155.3535 155.4589 155.5603 155.9246 156.1833 156.2988 156.8379 157.0991 157.7485 157.9862 158.1910 159.5594 160.8199 161.7819 162.0657 163.3403 163.7181 164.1919 164.8981 165.1065 167.3992 168.2511 168.5181 169.2121 170.1238 171.2157 172.3458 174.8002 175.6060 176.5901 177.4092 178.0904 178.8414 179.7128 180.9270 182.0834 182.5844 183.1015 184.3129 185.4101 186.2927 187.2519 189.3380 189.5217 190.0984 190.9374 190.9949 191.2561 192.1340 194.1601 195.7708 196.3915 197.5066 197.9418 200.0477 200.2712 201.9175 204.3105 230.1698 233.1018 238.7333 468.9087 621.1770 638.5248 641.5424 642.0841 642.3547 646.9249 647.2633 648.8378 901.5768 1193.7119 1198.6310 1200.3007 1202.5576 1205.6388 -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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.933816 -0.349241 -0.339765 -0.345394 -0.614280 -0.547120 -0.115345 0.227786 -0.266508 0.352428 -0.230596 -0.168732 -0.173058 -0.114199 -0.106899 0.157089 0.102143 0.096389 0.109078 0.110549 0.111500 0.102378 0.118112 0.107079 0.109519 0.124352 0.119695 0.124292 0.118466 0.126650 0.119816 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 14.0662 8.3492 8.3398 8.3454 8.6143 8.5471 7.1153 5.7722 6.2665 5.6476 6.2306 6.1687 6.1731 6.1142 6.1069 0.8429 0.8979 0.9036 0.8909 0.8895 0.8885 0.8976 0.8819 0.8929 0.8905 0.8756 0.8803 0.8757 0.8815 0.8733 0.8802 15.0000 8.0000 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 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 0.9338 -0.3492 -0.3398 -0.3454 -0.6143 -0.5471 -0.1153 0.2278 -0.2665 0.3524 -0.2306 -0.1687 -0.1731 -0.1142 -0.1069 0.1571 0.1021 0.0964 0.1091 0.1105 0.1115 0.1024 0.1181 0.1071 0.1095 0.1244 0.1197 0.1243 0.1185 0.1267 0.1198 5.5889 2.1047 2.0678 2.1108 2.0011 1.9552 3.1651 3.7369 3.9239 4.1750 3.9729 3.8783 3.8873 3.8429 3.8395 1.0014 1.0095 1.0265 0.9978 0.9896 0.9896 1.0271 0.9869 0.9932 1.0063 0.9900 0.9968 0.9861 0.9920 0.9902 0.9915 5.5889 2.1047 2.0678 2.1108 2.0011 1.9552 3.1651 3.7369 3.9239 4.1750 3.9729 3.8783 3.8873 3.8429 3.8395 1.0014 1.0095 1.0265 0.9978 0.9896 0.9896 1.0271 0.9869 0.9932 1.0063 0.9900 0.9968 0.9861 0.9920 0.9902 0.9915 -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 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.1186 1.1585 1.2430 1.9392 0.8602 0.8661 0.8596 1.8083 1.3224 0.9079 0.9241 1.8398 0.9764 1.0136 0.9527 0.9745 0.9925 0.9715 0.9810 0.9783 0.9816 0.9815 0.9800 0.9731 0.9769 0.9801 0.9749 0.9752 0.9773 0.9789 0 1 0 2 0 3 0 4 1 7 2 13 3 14 5 9 6 9 6 11 6 12 7 8 7 10 8 9 8 15 10 16 10 17 10 18 11 19 11 20 11 21 12 22 12 23 12 24 13 25 13 26 13 27 14 28 14 29 14 30 -0.012810613 -1086.946270837054 5.73638 -7.25473 -1.51835 -1.61930 1.53535 -0.08396 -7.16138 6.06626 -1.09512 1.87396 4.76323