Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H 1 1 1 1 2 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:-.9258,-1.2718,1.2844;-1.9567,1.4087,1.1289;-4.1123,-.9287,.7561;-3.4364,.5314,-1.6615;-.4367,.3187,-1.1873;1.3361,-2.1335,-1.1698;1.387,2.1183,.4498;1.048,.0336,-.456;3.1227,-.9308,-.0119;2.9004,.2524,.9369;4.0855,-.6011,-1.164;4.1198,1.0955,1.2996;1.7602,-1.1639,-.6038;1.7405,.9803,.3131;5.2997,.1216,-.675;5.3033,.8797,.4148;-1.5904,-.0535,.2027;-2.8604,-.6179,-.4408;3.4689,-1.8194,.5144;2.4696,-.1501,1.862;3.5859,.0145,-1.9212;4.3652,-1.5258,-1.6692;4.4097,.8813,2.3301;3.8556,2.1568,1.2992;6.2026,.0248,-1.2662;6.2142,1.3878,.7102;-2.6252,-1.5535,-.9456; 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 991 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 739 ENuc 2159.0259915618 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 1.963e-05 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 0.109 sec Total time needed 0.318 sec 17 17 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:-.9258,-1.2718,1.2844;-1.9567,1.4087,1.1289;-4.1123,-.9287,.7561;-3.4364,.5314,-1.6615;-.4367,.3187,-1.1873;1.3361,-2.1335,-1.1698;1.387,2.1183,.4498;1.048,.0336,-.456;3.1227,-.9308,-.0119;2.9004,.2524,.9369;4.0855,-.6011,-1.164;4.1198,1.0955,1.2996;1.7602,-1.1639,-.6038;1.7405,.9803,.3131;5.2997,.1216,-.675;5.3033,.8797,.4148;-1.5904,-.0535,.2027;-2.8604,-.6179,-.4408;3.4689,-1.8194,.5144;2.4696,-.1501,1.862;3.5859,.0145,-1.9212;4.3652,-1.5258,-1.6692;4.4097,.8813,2.3301;3.8556,2.1568,1.2992;6.2026,.0248,-1.2662;6.2142,1.3878,.7102;-2.6252,-1.5535,-.9456; 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" 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:-.9258,-1.2718,1.2844;-1.9567,1.4087,1.1289;-4.1123,-.9287,.7561;-3.4364,.5314,-1.6615;-.4367,.3187,-1.1873;1.3361,-2.1335,-1.1698;1.387,2.1183,.4498;1.048,.0336,-.456;3.1227,-.9308,-.0119;2.9004,.2524,.9369;4.0855,-.6011,-1.164;4.1198,1.0955,1.2996;1.7602,-1.1639,-.6038;1.7405,.9803,.3131;5.2997,.1216,-.675;5.3033,.8797,.4148;-1.5904,-.0535,.2027;-2.8604,-.6179,-.4408;3.4689,-1.8194,.5144;2.4696,-.1501,1.862;3.5859,.0145,-1.9212;4.3652,-1.5258,-1.6692;4.4097,.8813,2.3301;3.8556,2.1568,1.2992;6.2026,.0248,-1.2662;6.2142,1.3878,.7102;-2.6252,-1.5535,-.9456; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 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 1455 GEPOL Volume 2325.7834 GEPOL Surface-area 1127.0398 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2830.79165459 2159.02599156 -4989.81764615 -8197.00791117 3207.19026502 -0.03041155 -5655.87051034 2825.07885575 2.00202217 88.000014063741 88.000014063741 176.000028127481 -159.724823769069 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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84.0434 84.4105 84.6506 84.7620 85.1338 85.4354 85.5745 85.9304 85.9972 86.2927 86.4799 86.8333 86.9583 87.2782 87.6516 87.9420 88.1855 88.5600 88.7282 88.8310 89.3059 89.5316 89.8258 90.0818 90.4579 90.7369 90.9117 91.1219 91.3853 91.6387 91.9809 92.3344 92.6136 93.0907 93.1407 93.3260 93.4665 93.6344 94.1428 94.2851 94.4152 94.8359 95.1741 95.4085 95.6305 96.0510 96.1222 96.3055 96.4389 96.7446 97.1212 97.5125 97.8997 98.1605 98.3544 98.5302 98.7754 99.3399 99.3892 99.6395 100.0508 100.2157 100.3357 100.5744 100.7824 101.1159 101.7094 101.9579 102.2466 102.9810 103.1699 103.3521 103.7106 104.0638 104.3514 104.4756 105.5873 105.6768 106.0729 106.2270 106.5797 106.7783 107.1110 107.3130 107.9034 108.0801 108.4965 108.6685 108.7973 109.2020 109.3112 109.5869 110.0929 110.3409 110.5716 111.0563 111.2781 111.5672 111.8474 111.9228 112.7267 112.8718 113.0394 113.5943 113.9948 114.1830 114.5125 114.5545 114.6293 114.8917 115.3223 115.8411 116.3213 116.4272 116.7861 117.4484 117.5162 118.0812 118.1970 118.5374 118.8843 118.9693 119.4091 119.7443 120.0443 121.1657 121.4837 121.7491 122.0162 122.3784 122.5487 123.0437 123.6030 124.2571 124.8564 125.1292 125.5968 126.1330 126.4254 126.7334 127.7791 128.2008 129.1115 129.4634 129.8872 130.5493 130.8162 131.6600 131.7485 132.0817 132.8562 133.1469 133.7374 133.9493 134.4779 134.5948 135.6756 136.1293 136.6361 136.6808 136.9644 137.3420 137.5765 138.2422 138.6084 139.0688 139.6490 139.9602 140.2852 140.6493 141.0705 141.3917 142.0370 142.5891 143.2747 143.5601 144.5897 144.8082 145.2920 145.4275 145.8209 146.5510 147.1784 147.9405 148.7015 149.1136 149.8527 150.4064 150.4954 151.3088 151.3653 151.9678 152.7226 153.4796 153.7212 154.1520 155.5011 156.0009 156.1051 157.2078 157.8312 158.2063 158.6551 159.3980 160.0429 161.9360 162.5687 167.5709 171.0315 171.4848 173.8614 176.1370 176.6066 176.8775 178.7513 180.0040 180.9879 186.5574 186.9059 187.3216 188.0277 188.5558 188.7464 190.0471 190.8104 194.6021 194.8121 196.1996 196.6445 202.9422 220.7906 221.3649 221.5226 221.7050 222.2103 222.7649 223.1909 223.8535 224.2113 224.6618 224.7624 225.1893 225.2973 225.7339 226.2481 227.0311 227.5144 228.0199 228.5056 229.1808 247.9473 255.9840 261.7062 294.7187 294.9515 295.4580 295.8576 296.3054 296.7653 298.0216 298.6163 309.3982 310.0355 310.4791 313.7903 543.7517 600.7080 614.3385 619.9630 630.4184 634.6714 637.8247 639.3445 640.7074 643.0471 646.0620 690.7120 694.2601 704.1157 705.2952 893.9665 1198.9599 1200.1020 -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 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H -0.042731 -0.049192 -0.063133 -0.068320 0.048509 -0.404723 -0.404866 -0.108071 0.167018 -0.017394 -0.126297 -0.039091 0.192027 0.250926 -0.213085 -0.239756 0.076353 -0.016344 0.101957 0.121299 0.097789 0.102615 0.095171 0.079235 0.138447 0.136131 0.185525 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 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H 17.0427 17.0492 17.0631 17.0683 15.9515 8.4047 8.4049 7.1081 5.8330 6.0174 6.1263 6.0391 5.8080 5.7491 6.2131 6.2398 5.9236 6.0163 0.8980 0.8787 0.9022 0.8974 0.9048 0.9208 0.8616 0.8639 0.8145 17.0000 17.0000 17.0000 17.0000 16.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0427 -0.0492 -0.0631 -0.0683 0.0485 -0.4047 -0.4049 -0.1081 0.1670 -0.0174 -0.1263 -0.0391 0.1920 0.2509 -0.2131 -0.2398 0.0764 -0.0163 0.1020 0.1213 0.0978 0.1026 0.0952 0.0792 0.1384 0.1361 0.1855 1.2720 1.2608 1.2275 1.2303 2.3132 2.0984 2.1051 3.1209 3.7744 3.8811 3.9521 3.9145 4.2343 4.2071 3.8367 3.9227 4.3179 4.2429 1.0127 1.0223 1.0006 1.0129 1.0019 1.0228 1.0006 0.9982 1.0031 1.2720 1.2608 1.2275 1.2303 2.3132 2.0984 2.1051 3.1209 3.7744 3.8811 3.9521 3.9145 4.2343 4.2071 3.8367 3.9227 4.3179 4.2429 1.0127 1.0223 1.0006 1.0129 1.0019 1.0228 1.0006 0.9982 1.0031 -0.0000 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