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 Cl Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H 1 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 261.0398999999998 AuxInfo=1/0/N:9,10,14,16,15,11,7,12,17,13,8,6,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.1/rA:30nClClOO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;;s3s6;s4s5s6;s6;s6;s5;s11;s1s12;s12;s13;s14;s2s15s16;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;/rC:-1.2444,2.6582,-.6011;-4.2317,-1.7643,-.5124;2.2849,-.6092,1.5734;2.024,1.3141,-1.26;1.9125,.5446,.8803;3.2595,-.6874,-.5434;3.4895,-1.0206,.9242;2.3402,.5093,-.4006;4.537,-.3486,-1.2896;2.4713,-1.7896,-1.2572;.699,1.1665,1.3498;-.5505,.4691,.8727;-1.4626,1.0432,-.0092;-.8312,-.8211,1.3226;-2.598,.3696,-.439;-1.9499,-1.5205,.9082;-2.8244,-.9141,.0215;3.6257,-2.0818,1.1266;4.3397,-.4605,1.3298;4.3246,-.0594,-2.3189;5.0789,.4679,-.8107;5.196,-1.2172,-1.3196;1.5521,-2.049,-.7284;2.2031,-1.4853,-2.2691;3.0825,-2.6903,-1.3271;.7288,2.2058,1.0321;.734,1.1805,2.4391;-.1666,-1.2923,2.0336;-3.2901,.8428,-1.1216;-2.1371,-2.5178,1.2807; 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 980 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 142 Dim 731 ENuc 1468.5388248585 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 7.596e-06 Time for diagonalization 0.206 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.105 sec Total time needed 0.315 sec 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 261.0398999999998 AuxInfo=1/0/N:9,10,14,16,15,11,7,12,17,13,8,6,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.1/rA:30nClClOO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;;s3s6;s4s5s6;s6;s6;s5;s11;s1s12;s12;s13;s14;s2s15s16;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;/rC:-1.2443,2.6582,-.6011;-4.2317,-1.7643,-.5124;2.2849,-.6092,1.5734;2.024,1.3141,-1.26;1.9125,.5446,.8803;3.2595,-.6874,-.5434;3.4895,-1.0206,.9242;2.3402,.5093,-.4006;4.537,-.3486,-1.2896;2.4713,-1.7896,-1.2572;.699,1.1665,1.3498;-.5505,.4691,.8727;-1.4626,1.0432,-.0092;-.8312,-.8211,1.3226;-2.598,.3696,-.439;-1.9499,-1.5205,.9082;-2.8244,-.9141,.0216;3.6257,-2.0818,1.1266;4.3397,-.4605,1.3298;4.3246,-.0594,-2.3189;5.0789,.4679,-.8107;5.196,-1.2172,-1.3196;1.5521,-2.049,-.7284;2.2031,-1.4853,-2.2691;3.0825,-2.6903,-1.3271;.7288,2.2058,1.0321;.734,1.1805,2.4391;-.1666,-1.2923,2.0336;-3.2901,.8428,-1.1216;-2.1371,-2.5178,1.2807; 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 "WATER" 261.0398999999998 AuxInfo=1/0/N:9,10,14,16,15,11,7,12,17,13,8,6,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.1/rA:30nClClOO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;;s3s6;s4s5s6;s6;s6;s5;s11;s1s12;s12;s13;s14;s2s15s16;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;/rC:-1.2444,2.6582,-.6011;-4.2317,-1.7643,-.5124;2.2849,-.6092,1.5734;2.024,1.3141,-1.26;1.9125,.5446,.8803;3.2595,-.6874,-.5434;3.4895,-1.0206,.9242;2.3402,.5093,-.4006;4.537,-.3486,-1.2896;2.4713,-1.7896,-1.2572;.699,1.1665,1.3498;-.5505,.4691,.8727;-1.4626,1.0432,-.0092;-.8312,-.8211,1.3226;-2.598,.3696,-.439;-1.9499,-1.5205,.9082;-2.8244,-.9141,.0215;3.6257,-2.0818,1.1266;4.3397,-.4605,1.3298;4.3246,-.0594,-2.3189;5.0789,.4679,-.8107;5.196,-1.2172,-1.3196;1.5521,-2.049,-.7284;2.2031,-1.4853,-2.2691;3.0825,-2.6903,-1.3271;.7288,2.2058,1.0321;.734,1.1805,2.4391;-.1666,-1.2923,2.0336;-3.2901,.8428,-1.1216;-2.1371,-2.5178,1.2807; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1715 GEPOL Volume 1926.9687 GEPOL Surface-area 1065.0456 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1590.76318342 1468.53882486 -3059.30200828 -5101.85498763 2042.55297934 -0.02837006 -3177.31921197 1586.55602855 2.00265175 71.000072221968 71.000072221968 142.000144443936 -106.943032223019 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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94.5099 94.7327 94.8169 95.0955 95.2010 95.4140 95.5452 95.8202 96.0169 96.3563 96.5678 97.0457 97.1409 97.4253 97.4797 98.0633 98.1319 98.4838 98.7317 98.8011 99.1776 99.4191 99.7194 99.8588 99.9621 100.2555 100.5593 100.8567 100.9746 101.2715 101.2962 101.8155 102.2345 102.2711 102.9417 103.0094 103.2253 103.4943 103.7869 104.1658 104.2232 104.5319 104.7765 104.8281 105.3021 105.5319 105.9152 106.1061 106.3874 106.5228 106.9948 107.2061 107.4442 107.8997 108.1275 108.4743 108.7583 109.2522 109.8208 110.0938 110.3329 110.5806 110.7624 111.1109 111.4017 111.7124 112.1577 112.2240 112.5510 112.6893 112.8859 113.2168 113.2939 113.4775 113.7574 113.9574 114.2165 114.4281 114.5317 115.1047 115.2433 115.8337 115.9825 116.2428 116.3272 116.5864 116.6900 116.8836 117.2404 117.3712 117.6092 117.7178 118.0148 118.1922 118.2686 118.9275 118.9307 119.2057 119.4980 119.6861 119.8854 119.9658 120.1048 120.5275 121.5322 121.7273 121.9747 122.1153 122.5614 122.8177 123.2081 123.3118 123.7767 124.6532 125.0922 125.7889 126.6034 126.7044 127.2636 127.6523 127.7520 128.6038 128.9911 129.4746 129.7662 130.0444 130.4953 130.6698 130.7208 131.4157 131.5205 131.6811 132.2943 132.3435 132.4008 133.0728 133.3801 133.4254 133.8688 134.0268 134.0658 134.2472 134.7359 135.1934 135.3918 135.5987 135.6321 136.2688 137.1751 138.4659 138.8263 139.2801 139.8272 140.4208 141.4775 141.8574 142.1654 142.4599 142.7831 143.5128 143.9190 144.2922 144.5910 145.0661 145.7530 145.9181 146.3703 146.3872 146.5349 146.9737 147.0466 147.1175 147.6799 147.9520 148.7378 149.2032 149.2989 150.1782 150.4931 150.8930 150.9789 151.2084 151.7036 151.8905 152.0002 153.2053 153.9654 154.5806 155.0739 155.4840 155.6491 156.4563 156.9120 157.2346 157.5963 158.1778 158.3088 158.6983 159.0861 159.2336 159.6061 159.7158 160.1631 161.0840 164.0150 164.0802 165.5365 165.8158 166.8140 169.2459 171.9138 174.2106 176.7313 177.5022 178.6198 181.6733 186.5096 187.5887 189.3082 190.1473 191.5703 194.6014 196.2109 196.6950 202.9192 214.5820 221.5025 222.1960 222.8700 223.3670 223.7941 223.9996 227.2093 227.9161 229.0726 230.2522 294.8029 295.2609 297.3163 298.6342 312.2537 313.0970 610.5832 622.4619 624.5947 631.2248 633.3932 635.1264 637.4856 641.4025 644.3706 647.5350 650.8622 652.0893 712.4186 713.7568 895.7386 1200.6714 1208.8821 -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 Cl Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.079276 -0.084964 -0.288057 -0.523422 0.040878 0.207725 -0.016210 0.210121 -0.306268 -0.310688 -0.016798 0.012336 0.026933 -0.208299 -0.117355 -0.129234 0.072215 0.106679 0.095175 0.094992 0.103202 0.110037 0.107460 0.105646 0.107095 0.112979 0.140105 0.151066 0.126587 0.149341 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 Cl Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H 17.0793 17.0850 8.2881 8.5234 6.9591 5.7923 6.0162 5.7899 6.3063 6.3107 6.0168 5.9877 5.9731 6.2083 6.1174 6.1292 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