Orca 5.0.2 RELEASE 1 2 3 4 5 6 17s13p8d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br Cl Cl P O O O O C C C C H H H H H H H 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 373.7281609999999 AuxInfo=1/0/N:12,13,10,11,1,2,3,4,9,7,8,6,5/E:(1,2)(7,8)(10,11)/CRV:9.1,13.4/rA:20nBrBrClClP4OOOO1CCCCHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s2s3s4s10;s7;s8;s10;s12;s12;s12;s13;s13;s13;/rC:.9652,1.9593,1.0393;1.7507,-.175,-1.6313;.3669,-2.3309,-.0418;2.558,-.9414,1.1825;-2.3945,-.2144,.1408;-.908,.3861,-.1269;-3.3426,1.0261,-.123;-2.5628,-1.0535,-1.1845;-2.5382,-.8981,1.437;.1544,.2134,.7317;1.1742,-.7615,.1122;-3.635,1.9745,.9108;-3.7284,-1.866,-1.3886;-.1397,-.1798,1.7108;-2.7957,2.6549,1.0569;-3.874,1.4825,1.8534;-4.4992,2.5446,.5799;-4.6059,-1.2469,-1.5732;-3.9131,-2.5179,-.5347;-3.5308,-2.4777,-2.2645; 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 738 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 568 ENuc 2296.7710783349 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 2.303e-04 Time for diagonalization 0.106 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.159 sec 35 35 17 17 15 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 373.7281609999999 AuxInfo=1/0/N:12,13,10,11,1,2,3,4,9,7,8,6,5/E:(1,2)(7,8)(10,11)/CRV:9.1,13.4/rA:20nBrBrClClP4OOOO1CCCCHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s2s3s4s10;s7;s8;s10;s12;s12;s12;s13;s13;s13;/rC:.9652,1.9593,1.0393;1.7507,-.175,-1.6313;.3669,-2.3309,-.0418;2.558,-.9414,1.1825;-2.3945,-.2144,.1408;-.908,.3861,-.1269;-3.3426,1.0261,-.123;-2.5628,-1.0535,-1.1845;-2.5382,-.8981,1.437;.1544,.2134,.7317;1.1742,-.7615,.1122;-3.635,1.9745,.9108;-3.7284,-1.866,-1.3886;-.1397,-.1798,1.7108;-2.7957,2.6549,1.0569;-3.874,1.4825,1.8534;-4.4992,2.5446,.5799;-4.6059,-1.2469,-1.5732;-3.9131,-2.5179,-.5347;-3.5308,-2.4777,-2.2645; 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" 373.7281609999999 AuxInfo=1/0/N:12,13,10,11,1,2,3,4,9,7,8,6,5/E:(1,2)(7,8)(10,11)/CRV:9.1,13.4/rA:20nBrBrClClP4OOOO1CCCCHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s2s3s4s10;s7;s8;s10;s12;s12;s12;s13;s13;s13;/rC:.9652,1.9593,1.0393;1.7507,-.175,-1.6313;.3669,-2.3309,-.0418;2.558,-.9414,1.1825;-2.3945,-.2144,.1408;-.908,.3861,-.1269;-3.3426,1.0261,-.123;-2.5628,-1.0535,-1.1845;-2.5382,-.8981,1.437;.1544,.2134,.7317;1.1742,-.7615,.1122;-3.635,1.9745,.9108;-3.7284,-1.866,-1.3886;-.1397,-.1798,1.7108;-2.7957,2.6549,1.0569;-3.874,1.4825,1.8534;-4.4992,2.5446,.5799;-4.6059,-1.2469,-1.5732;-3.9131,-2.5179,-.5347;-3.5308,-2.4777,-2.2645; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br Cl P O C H 3.0600 2.3800 2.1200 1.6280 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 1103 GEPOL Volume 2451.9546 GEPOL Surface-area 1117.6436 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -6867.92189718 2296.77107833 -9164.69297551 -14116.40666798 4951.71369247 -0.01705487 -13724.60375364 6856.68185646 2.00163928 90.999988175991 90.999988175991 181.999976351982 -240.207253155480 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 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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 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 -13141.7917 -13141.4909 -2765.9588 -2765.9300 -2103.5194 -1704.3347 -1704.0390 -1535.6709 -1535.5885 -1535.5877 -1535.3721 -1535.2958 -1535.2937 -525.2236 -524.6720 -524.6707 -522.9483 -285.1137 -283.9720 -281.1432 -281.1319 -261.2355 -261.2072 -240.3621 -240.0651 -200.0917 -200.0630 -199.8196 -199.8162 -199.7907 -199.7886 -184.7264 -181.2332 -180.9161 -180.8804 -180.8786 -180.5952 -180.5913 -134.4954 -134.4588 -134.4108 -75.4238 -75.3259 -75.3246 -75.1096 -75.0356 -75.0352 -75.0219 -75.0183 -74.7553 -74.7546 -33.9931 -32.5824 -31.8678 -30.0818 -29.1269 -26.3349 -25.6478 -24.9926 -23.4677 -22.5399 -22.2652 -20.1597 -19.0420 -18.0626 -17.5270 -16.9405 -16.4812 -16.1832 -15.6940 -15.4779 -15.3635 -15.1011 -14.9875 -14.5268 -13.3454 -12.8177 -12.6487 -12.5318 -12.4360 -12.2559 -12.0461 -11.8368 -11.6517 -11.5723 -11.3484 -11.1950 -11.0270 -10.7307 -10.5665 -10.4123 0.7623 1.1702 2.0128 2.6136 3.0596 3.8615 4.0498 4.3161 4.7456 4.8441 4.9273 5.0851 5.4188 5.5144 5.7132 5.8941 6.3135 6.5101 6.6658 6.8192 7.0704 7.3341 7.5465 7.7382 7.8949 7.9701 8.0797 8.1835 8.4755 8.6666 8.7320 8.8755 9.2669 9.3011 9.7236 9.8103 9.9539 10.1983 10.3746 10.4835 10.7076 10.9313 10.9999 11.2577 11.5036 11.7801 11.8708 11.9784 12.0133 12.2846 12.5774 12.6808 12.7393 13.0406 13.2227 13.3255 13.5152 13.7160 13.9472 14.4307 14.5874 14.6486 14.9343 15.0807 15.2242 15.6122 15.6292 15.6675 15.9758 16.4586 16.5128 16.6946 17.1306 17.5039 17.5561 18.1495 18.2700 18.7797 19.0400 19.2180 19.5791 19.9485 20.0506 20.6216 20.8211 21.1035 21.6584 21.8202 22.1589 22.3136 23.2988 23.3724 23.7825 23.9534 24.3539 24.4940 24.7602 24.8813 25.1276 25.3454 25.7164 26.5568 26.8271 27.1495 27.3570 27.6366 27.6921 28.0702 28.1655 28.4297 28.6894 28.8553 29.3336 29.6992 29.8627 30.2320 30.5887 30.6555 30.7616 31.0572 31.1915 31.6735 32.1465 32.2762 32.7510 32.9632 33.1379 33.2679 33.5742 33.7090 34.4960 35.0588 35.3001 35.5471 36.3801 36.8617 37.1324 37.7946 38.3616 38.7110 38.8251 39.0491 39.1546 39.2362 39.4799 39.6043 40.2686 40.3208 40.6099 40.7613 40.9721 41.3382 41.3784 41.4942 41.8056 41.8200 42.2032 42.3735 42.5349 43.3076 43.5061 43.6251 43.7979 44.0243 44.2179 44.2731 44.3850 44.5013 45.0440 45.2273 45.6218 45.9078 46.0992 46.3560 46.5422 46.8728 47.0340 47.3674 47.5211 48.0092 48.2804 48.3951 48.5542 49.1019 49.4375 49.9065 50.2452 50.2987 50.6841 50.9068 51.3612 51.5015 51.5991 51.8587 52.0472 52.2301 52.7445 53.3248 53.4339 53.6848 53.8528 54.1685 54.7626 55.0538 55.2813 55.5167 55.6129 55.9584 56.6382 56.9332 57.2385 57.5577 58.0933 58.2751 58.6386 59.2865 59.4062 59.7764 60.0475 60.3104 60.5894 60.9247 61.2620 61.3695 61.6747 62.0241 62.1021 62.4821 62.5083 63.1451 63.5060 63.6973 63.9934 64.2080 64.4764 64.6775 64.9015 65.4834 65.6589 66.0351 66.5271 67.0428 67.8769 68.3504 69.1623 69.3986 70.3245 71.1044 71.4318 71.9039 72.1492 72.3182 72.5335 73.2812 74.7685 75.4384 75.4928 76.0779 77.2156 77.9121 78.2186 78.3974 78.6137 78.8096 78.8930 79.8505 80.5375 80.9322 81.2196 81.6498 81.9002 82.2941 82.6263 83.0000 83.4464 83.8935 83.9889 84.5806 84.7996 85.4188 85.7938 86.3396 86.5727 86.7648 87.0611 87.4306 88.3933 88.7536 89.2791 89.8493 90.1355 90.3827 91.3260 91.7578 92.7897 92.8750 93.0189 93.1608 93.4312 94.3482 94.8642 95.7340 96.2264 97.1777 97.3425 97.4239 98.0340 98.1127 98.7814 99.9597 100.3537 100.4543 100.7094 100.9392 101.0838 101.3156 101.8251 102.0850 102.6906 102.8404 104.5280 105.2605 105.7462 106.2055 106.3051 106.6670 107.2748 107.3607 107.9205 108.4192 109.4901 110.1343 111.1391 111.7502 111.9932 112.1692 112.5662 112.6004 112.7372 112.9227 113.3292 114.0840 114.1782 114.6354 114.9674 115.0359 116.3213 116.5058 116.7658 116.9977 117.6366 118.3795 118.4193 118.5223 118.9420 119.3836 120.3635 121.8290 124.1895 124.8058 125.4561 126.0089 126.4129 126.8415 127.2848 130.2462 130.8852 131.2959 132.2541 132.3973 132.7150 135.7975 136.3115 136.4956 136.8666 136.9918 137.3330 138.0332 138.5490 138.9578 139.5604 141.1285 141.2676 142.2899 142.4960 142.9186 143.2782 143.9272 144.0643 145.3193 145.4979 145.7250 146.1817 146.4091 147.2095 147.5206 147.7425 148.2662 148.7379 149.9817 150.9248 151.0903 151.3395 151.7619 152.8548 153.3469 153.5305 154.7416 155.2835 155.8160 156.0712 160.3696 161.1702 161.9242 163.1682 164.3819 164.6657 167.4424 168.5636 168.6659 170.0715 172.4884 175.4369 176.3278 177.0603 179.1126 179.6446 181.3719 182.6455 182.8278 184.6392 185.6759 188.2479 189.3508 190.2443 190.6574 190.8221 191.9668 193.3282 196.0200 198.1571 199.2310 200.2308 201.3616 203.1621 209.5451 211.6550 221.6767 221.9220 222.2883 223.1230 224.3479 224.9585 225.4815 226.4460 227.7240 228.2864 229.3378 232.4945 238.4007 295.0677 295.3193 295.9385 297.1635 310.2238 310.9993 468.7403 598.7790 626.0307 641.9472 642.1371 697.2952 699.1968 1194.0629 1200.4574 1201.5092 1203.5445 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br Cl Cl P O O O O C C C C H H H H H H H -0.057922 -0.002233 -0.033223 -0.023362 0.927282 -0.323166 -0.339458 -0.329955 -0.594647 0.018696 0.070860 -0.106873 -0.115701 0.172509 0.115381 0.118669 0.128752 0.126082 0.119778 0.128533 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br Cl Cl P O O O O C C C C H H H H H H H 35.0579 35.0022 17.0332 17.0234 14.0727 8.3232 8.3395 8.3300 8.5946 5.9813 5.9291 6.1069 6.1157 0.8275 0.8846 0.8813 0.8712 0.8739 0.8802 0.8715 35.0000 35.0000 17.0000 17.0000 15.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0579 -0.0022 -0.0332 -0.0234 0.9273 -0.3232 -0.3395 -0.3300 -0.5946 0.0187 0.0709 -0.1069 -0.1157 0.1725 0.1154 0.1187 0.1288 0.1261 0.1198 0.1285 1.1979 1.2336 1.2681 1.2684 5.6334 2.1236 2.1193 2.1195 1.9933 4.1670 4.4338 3.8383 3.8381 1.0020 0.9911 0.9961 0.9897 0.9909 0.9924 0.9887 1.1979 1.2336 1.2681 1.2684 5.6334 2.1236 2.1193 2.1195 1.9933 4.1670 4.4338 3.8383 3.8381 1.0020 0.9911 0.9961 0.9897 0.9909 0.9924 0.9887 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 1.0911 1.1205 1.1142 1.1584 1.0744 1.2362 1.2478 1.9039 0.9846 0.8650 0.8646 0.9749 0.9599 0.9790 0.9754 0.9771 0.9800 0.9740 0.9764 0 9 1 10 2 10 3 10 4 5 4 6 4 7 4 8 5 9 6 11 7 12 9 10 9 13 11 14 11 15 11 16 12 17 12 18 12 19 -0.009925939 -6867.931823115271 -49.02022 47.65894 -1.36127 -11.49267 11.88437 0.39169 4.73073 -5.04492 -0.31419 1.45093 3.68798