Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 27 28 29 30 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H 1 1 2 3 4 4 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 300.05726099999987 AuxInfo=1/0/N:9,10,14,16,13,15,8,17,12,11,2,1,7,6,5,4,3/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,16.4,17.1/rA:31nClClS1P4OONCCCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s8;s8;s5;s1s11;s11;s6;s12;s13;s2s15s16;s8;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s15;s16;/rC:.8677,2.7409,-.2756;5.2739,-.3149,-.6003;-1.5443,-1.9427,2.1077;-1.6581,-.8063,.5572;-.4646,.3057,.4036;-1.447,-1.5115,-.8666;-3.0185,.0858,.4795;-3.3459,1.0797,-.5473;-3.2326,2.4881,.0156;-4.7356,.8052,-1.0997;.853,.0803,.1668;1.6229,1.1951,-.1619;1.4721,-1.1597,.2518;-2.251,-2.6362,-1.2326;2.9818,1.0843,-.3988;2.8309,-1.2843,.0125;3.5761,-.1636,-.3088;-2.6237,.9663,-1.3582;-3.5697,.1292,1.3265;-3.471,3.227,-.7498;-3.9286,2.6299,.8449;-2.2253,2.6917,.3784;-5.4862,.863,-.3086;-4.7931,-.1858,-1.5508;-4.9975,1.5398,-1.8615;.9117,-2.0443,.5207;-2.2311,-3.4054,-.4595;-1.8279,-3.042,-2.1479;-3.2826,-2.335,-1.4163;3.562,1.9614,-.6505;3.2959,-2.2576,.0828; 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 995 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 767 ENuc 1815.4237705910 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 8.275e-06 Time for diagonalization 0.227 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.118 sec Total time needed 0.348 sec 17 17 16 15 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 300.05726099999987 AuxInfo=1/0/N:9,10,14,16,13,15,8,17,12,11,2,1,7,6,5,4,3/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,16.4,17.1/rA:31nClClS1P4OONCCCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s8;s8;s5;s1s11;s11;s6;s12;s13;s2s15s16;s8;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s15;s16;/rC:.8677,2.7409,-.2756;5.2739,-.3149,-.6003;-1.5443,-1.9427,2.1077;-1.6581,-.8063,.5572;-.4646,.3057,.4036;-1.447,-1.5115,-.8666;-3.0185,.0858,.4795;-3.3459,1.0797,-.5473;-3.2326,2.4881,.0156;-4.7356,.8052,-1.0997;.853,.0803,.1668;1.6229,1.1951,-.1619;1.4721,-1.1597,.2518;-2.251,-2.6362,-1.2326;2.9818,1.0843,-.3988;2.8309,-1.2843,.0125;3.5761,-.1636,-.3088;-2.6237,.9663,-1.3582;-3.5697,.1292,1.3265;-3.471,3.227,-.7498;-3.9286,2.6299,.8449;-2.2253,2.6917,.3784;-5.4862,.863,-.3086;-4.7931,-.1858,-1.5508;-4.9975,1.5398,-1.8615;.9117,-2.0443,.5207;-2.2311,-3.4054,-.4595;-1.8279,-3.042,-2.1479;-3.2826,-2.335,-1.4163;3.562,1.9614,-.6505;3.2959,-2.2576,.0828; 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" 300.05726099999987 AuxInfo=1/0/N:9,10,14,16,13,15,8,17,12,11,2,1,7,6,5,4,3/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,16.4,17.1/rA:31nClClS1P4OONCCCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s8;s8;s5;s1s11;s11;s6;s12;s13;s2s15s16;s8;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s15;s16;/rC:.8677,2.7409,-.2756;5.2739,-.3149,-.6003;-1.5443,-1.9427,2.1077;-1.6581,-.8063,.5572;-.4646,.3057,.4036;-1.447,-1.5115,-.8666;-3.0185,.0858,.4795;-3.3459,1.0797,-.5473;-3.2326,2.4881,.0156;-4.7356,.8052,-1.0997;.853,.0803,.1668;1.6229,1.1951,-.1619;1.4721,-1.1597,.2518;-2.251,-2.6362,-1.2326;2.9818,1.0843,-.3988;2.8309,-1.2843,.0125;3.5761,-.1636,-.3088;-2.6237,.9663,-1.3582;-3.5697,.1292,1.3265;-3.471,3.227,-.7498;-3.9286,2.6299,.8449;-2.2253,2.6917,.3784;-5.4862,.863,-.3086;-4.7931,-.1858,-1.5508;-4.9975,1.5398,-1.8615;.9117,-2.0443,.5207;-2.2311,-3.4054,-.4595;-1.8279,-3.042,-2.1479;-3.2826,-2.335,-1.4163;3.562,1.9614,-.6505;3.2959,-2.2576,.0828; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O N C H 2.3800 2.4900 2.1200 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 1808 GEPOL Volume 2288.8361 GEPOL Surface-area 1235.0688 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2254.84654406 1815.42377059 -4070.27031465 -6715.76943846 2645.49912381 -0.02064936 -4504.28819474 2249.44165068 2.00240277 81.000130804766 81.000130804766 162.000261609531 -135.991099288712 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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15.9325 16.3350 16.4102 16.5590 16.7538 16.8420 17.0829 17.2442 17.4089 17.6171 17.9917 18.1033 18.1609 18.2694 18.3941 18.6465 18.8864 19.1085 19.3063 19.4737 19.5888 19.6817 19.7720 20.3868 20.4502 20.5848 20.8536 21.0440 21.2682 21.4214 21.6756 21.8495 22.1505 22.2012 22.3546 22.7152 22.7727 22.9318 23.2606 23.4935 23.6359 23.8843 24.1774 24.4841 24.5448 24.9108 25.0134 25.2429 25.5502 25.7232 25.9069 26.0796 26.2379 26.5816 26.7633 26.8583 27.1960 27.2850 27.6232 27.7124 28.0317 28.2161 28.4538 28.5547 28.7564 28.8247 28.9541 29.1643 29.4552 29.7806 29.9593 30.2236 30.4451 30.5622 30.8259 31.1069 31.4251 31.5721 31.6013 31.8438 32.0182 32.3515 32.7252 32.8514 32.9795 33.0826 33.2785 33.9302 34.1169 34.4856 34.6016 34.8018 35.1443 35.4519 35.5374 35.7724 36.0327 36.1653 36.3028 36.6186 36.7977 37.1438 37.4604 37.6564 37.8118 37.9611 38.1028 38.3069 38.5264 38.7323 38.9275 39.1899 39.5166 39.7553 39.9795 40.1068 40.3691 40.6151 40.8357 41.0147 41.2810 41.3377 41.5676 41.6503 41.9280 42.0617 42.4483 42.6320 42.7308 42.7772 43.1199 43.4138 43.5802 43.7555 43.9145 43.9786 44.0938 44.2978 44.4061 44.5542 44.8752 45.1151 45.3316 45.4367 45.6238 45.7444 46.0990 46.2960 46.4694 46.6358 46.6601 46.8763 47.3535 47.3719 47.6763 48.0019 48.0921 48.2730 48.5939 48.7385 48.9074 49.0124 49.1838 49.5293 49.7111 50.3173 50.6537 50.9415 51.0785 51.2092 51.3745 51.5494 51.6806 52.0687 52.2599 52.4574 52.6916 53.0076 53.3081 53.3159 54.0906 54.1911 54.4479 54.5494 54.7693 55.1792 55.5477 55.6240 55.7344 56.0840 56.2475 56.6090 56.9918 57.5371 57.7195 57.9675 58.0841 58.2575 58.4785 58.9401 59.0618 59.2636 59.4098 59.4186 59.6304 59.8307 60.1190 60.1951 60.9275 61.0727 61.2217 61.7141 61.9042 62.4610 62.6585 62.8276 62.9387 63.3357 63.3771 63.4882 63.6928 63.9583 64.1121 64.4174 64.8340 64.9776 65.3642 65.4263 65.6819 65.8708 66.1569 66.6760 66.9976 67.3069 67.3820 67.9412 68.2784 68.5155 68.7747 68.8707 69.6452 70.2765 70.7603 70.9155 71.5967 71.7855 72.1437 72.4853 72.6903 73.1034 73.1462 73.5029 73.9110 74.6063 75.2724 75.6530 75.7873 76.0920 76.3347 76.5858 76.6416 76.9548 77.6242 77.9438 78.0648 78.8515 79.0254 79.2048 79.3190 79.4123 79.6373 79.7756 79.9608 80.1404 80.2346 80.5816 80.9733 81.2121 81.4973 81.6985 81.7727 81.8528 82.1543 82.4200 82.5541 83.0676 83.1760 83.2120 83.3387 83.4903 83.5719 83.8061 83.9393 84.2167 84.4575 84.7001 84.9216 85.0685 85.2821 85.5201 86.0504 86.5429 86.6412 86.8176 87.3364 87.4339 87.6856 87.8538 88.1933 88.4454 88.5554 88.7467 89.0071 89.3531 89.4205 89.5969 89.6442 89.8717 90.3532 90.4111 90.7718 91.2141 91.6849 91.7437 91.8937 92.3525 92.4500 92.7854 93.0423 93.3260 93.3734 93.7697 93.8546 94.0526 94.1595 94.3588 94.7828 95.2007 95.2642 95.7949 96.2725 96.3142 96.4017 96.9732 97.0768 97.3429 97.4654 97.6578 97.8717 97.9848 98.2871 98.4944 98.7788 99.0088 99.3827 99.6436 99.9268 100.3413 100.6317 100.6975 101.1880 101.4689 101.8354 102.0442 102.4887 102.8776 102.9618 103.2014 103.3464 104.0320 104.0524 104.5646 105.1382 105.3060 105.4074 105.4755 105.8718 106.2464 106.5298 106.8521 107.2103 107.5147 107.6508 107.8397 108.0247 108.2006 108.4405 108.6800 109.3010 109.8499 110.0106 110.1673 110.5508 110.8303 111.3398 111.5803 111.8282 111.8632 112.4379 112.6620 112.8107 112.9897 113.2743 113.4586 113.7184 114.0838 114.3407 114.5909 114.6354 114.7876 114.8837 115.1585 115.4722 115.8515 116.0168 116.1137 116.6938 116.8900 116.9446 117.3196 117.6183 117.9671 118.1856 118.6374 119.0604 119.1866 119.4104 119.7713 120.0223 120.1837 120.6433 120.9043 121.5213 121.5815 121.8392 121.9085 122.5933 123.0504 123.7309 124.0270 125.0743 125.3078 125.7457 125.9069 126.1051 126.1667 126.7979 126.9181 127.2436 129.0848 129.1701 129.4975 129.7559 130.1067 130.9153 131.5783 131.5954 132.3764 132.6154 132.7793 132.9887 133.1987 133.4474 134.1868 134.4649 135.2051 135.3750 135.4805 136.2623 136.3000 137.0848 137.2745 137.2989 137.7975 138.1958 139.4002 140.2916 140.5328 141.3000 141.6359 142.2562 142.5707 142.9385 143.1387 143.6051 143.7916 144.4114 144.7951 145.6201 145.8543 145.9798 146.2475 146.9965 147.1249 147.4181 147.5690 148.0320 148.2387 148.5093 148.6972 149.2430 149.3448 149.4172 149.9993 150.7613 151.1365 151.6003 152.1190 152.8054 153.2925 153.5955 153.8005 153.9595 154.4794 154.8625 155.2045 155.5075 155.5892 155.7198 157.3285 157.4565 157.6902 157.9859 158.8680 159.5885 160.2012 160.7051 162.1412 162.3165 163.3909 164.4419 165.8023 167.4051 167.8832 169.3957 171.4165 172.1133 176.0510 177.6103 179.4180 180.3297 181.3107 183.9916 184.6394 186.5002 186.7513 187.2094 188.0995 188.9915 189.9139 190.6580 191.3004 193.3427 197.4826 199.1095 201.0960 203.6428 216.3227 221.4970 221.7325 222.8168 223.3663 223.4420 223.5488 227.3125 227.7248 228.2548 228.9610 229.6769 230.2413 246.4954 247.6431 260.3104 294.7917 295.1266 297.3497 298.9272 312.2429 313.0847 449.5918 524.3051 609.9192 622.7125 630.3936 631.3184 633.6662 634.9221 642.9653 645.9320 648.5414 649.7630 712.3327 714.5834 897.0827 1200.7946 1207.6471 -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 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.072554 -0.088767 -0.459868 0.615146 -0.317795 -0.338802 -0.230724 0.104071 -0.266920 -0.264697 0.297365 -0.028831 -0.174602 -0.099840 -0.093826 -0.151950 0.047538 0.069490 0.164119 0.091694 0.092908 0.078475 0.089848 0.092557 0.090066 0.127245 0.104618 0.128354 0.116556 0.131183 0.147941 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 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H 17.0726 17.0888 16.4599 14.3849 8.3178 8.3388 7.2307 5.8959 6.2669 6.2647 5.7026 6.0288 6.1746 6.0998 6.0938 6.1520 5.9525 0.9305 0.8359 0.9083 0.9071 0.9215 0.9102 0.9074 0.9099 0.8728 0.8954 0.8716 0.8834 0.8688 0.8521 17.0000 17.0000 16.0000 15.0000 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 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