Orca 5.0.2 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 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.6025,-.5918,-.4932;-.8251,1.7051,.539;.6625,.0011,.7517;1.653,.8403,1.4206;1.052,-1.3663,.4349;2.8072,1.2861,.5326;1.5753,-1.5906,-.9801;-.5002,.542,.3492;2.3803,2.0885,-.6857;1.879,-3.0619,-1.2111;-3.1017,.4179,-.6229;-3.908,.4686,.6586;2.0428,.2698,2.2658;1.1486,1.7097,1.8372;.2112,-2.0372,.6314;1.823,-1.6473,1.1539;3.4714,1.8888,1.1572;3.3959,.4194,.2225;.8422,-1.2472,-1.7128;2.4773,-.9971,-1.1394;1.7405,1.508,-1.3525;1.8336,2.9887,-.4009;3.2491,2.4013,-1.2656;2.6308,-3.4287,-.51;.9849,-3.6754,-1.0866;2.2583,-3.2322,-2.2185;-2.8331,1.4111,-.9788;-3.6747,-.059,-1.4191;-4.2146,-.5287,.9718;-3.3452,.923,1.4726;-4.8101,1.0628,.5043; 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 799 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 649 ENuc 881.5979456740 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 8.198e-05 Time for diagonalization 0.149 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.076 sec Total time needed 0.226 sec 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.6025,-.5918,-.4932;-.8251,1.7051,.539;.6625,.0011,.7517;1.653,.8403,1.4206;1.052,-1.3663,.4349;2.8072,1.2861,.5326;1.5753,-1.5906,-.9801;-.5002,.542,.3492;2.3803,2.0885,-.6857;1.879,-3.0619,-1.2111;-3.1017,.4179,-.6229;-3.908,.4686,.6586;2.0428,.2698,2.2658;1.1486,1.7097,1.8372;.2112,-2.0372,.6314;1.823,-1.6473,1.1539;3.4714,1.8888,1.1572;3.3959,.4194,.2225;.8422,-1.2472,-1.7128;2.4773,-.9971,-1.1394;1.7405,1.508,-1.3525;1.8336,2.9887,-.4009;3.2491,2.4013,-1.2656;2.6308,-3.4287,-.51;.9849,-3.6754,-1.0866;2.2583,-3.2322,-2.2185;-2.8331,1.4111,-.9788;-3.6747,-.059,-1.4191;-4.2146,-.5287,.9718;-3.3452,.923,1.4726;-4.8101,1.0628,.5043; 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" 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.6025,-.5918,-.4932;-.8251,1.7051,.539;.6625,.0011,.7517;1.653,.8403,1.4206;1.052,-1.3663,.4349;2.8072,1.2861,.5326;1.5753,-1.5906,-.9801;-.5002,.542,.3492;2.3803,2.0885,-.6857;1.879,-3.0619,-1.2111;-3.1017,.4179,-.6229;-3.908,.4686,.6586;2.0428,.2698,2.2658;1.1486,1.7097,1.8372;.2112,-2.0372,.6314;1.823,-1.6473,1.1539;3.4714,1.8888,1.1572;3.3959,.4194,.2225;.8422,-1.2472,-1.7128;2.4773,-.9971,-1.1394;1.7405,1.508,-1.3525;1.8336,2.9887,-.4009;3.2491,2.4013,-1.2656;2.6308,-3.4287,-.51;.9849,-3.6754,-1.0866;2.2583,-3.2322,-2.2185;-2.8331,1.4111,-.9788;-3.6747,-.059,-1.4191;-4.2146,-.5287,.9718;-3.3452,.923,1.4726;-4.8101,1.0628,.5043; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 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 1835 GEPOL Volume 1509.4262 GEPOL Surface-area 877.8518 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -882.66731474 881.59794567 -1764.26526041 -2957.37076683 1193.10550641 -0.02018478 -1762.32383203 879.65651729 2.00342270 52.000060773642 52.000060773642 104.000121547283 -67.804726791002 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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37.0669 37.4433 37.5840 37.7313 38.1014 38.4187 38.4939 39.1748 39.2703 39.8243 40.1540 40.2740 40.5549 40.6361 41.1486 41.1967 41.3062 41.6577 41.8967 41.9246 42.0227 42.1310 42.4079 42.5615 42.6412 42.8379 42.9788 43.1620 43.2846 43.6766 43.7082 44.1182 44.3198 44.5454 44.6853 44.9149 45.0684 45.2440 45.4719 45.6061 45.8703 46.1925 46.2842 46.4522 46.7091 46.7915 47.0809 47.3973 47.7438 47.8941 48.1895 48.7970 49.0138 49.1193 49.5743 50.0076 50.1237 50.4473 51.3501 51.4742 51.8618 52.1155 52.7981 53.2326 53.4493 53.7956 54.6077 54.7610 55.2009 55.3888 56.3653 56.6028 57.3153 58.1098 58.5800 58.9904 59.0106 59.3506 59.5006 59.9001 60.2050 60.7085 60.9861 61.1148 61.4534 61.7293 62.0127 63.1162 63.5583 63.8406 65.2925 65.5114 65.5458 65.9221 66.8022 67.9429 68.2508 68.4791 69.7075 69.8995 70.1371 70.6598 71.0339 71.4070 71.6832 71.9940 72.2785 72.3750 72.5466 72.9201 73.1700 73.2076 73.7446 73.8075 74.2489 74.5630 74.6808 74.8629 75.1887 75.6142 75.9497 76.4124 77.0455 77.4405 77.7093 78.1875 78.7065 79.1808 79.2262 79.5534 79.8175 80.0289 80.3224 80.5745 80.9367 81.1007 81.1563 81.4821 81.5062 81.8383 81.9696 82.2858 82.5004 82.7607 83.0681 83.4830 83.9588 84.3555 85.0083 85.2163 85.2882 85.4493 85.6346 86.1054 86.2620 86.3707 86.4156 86.7048 86.8726 87.0728 87.1881 87.3846 87.6645 87.8213 88.0449 88.0848 88.3571 88.5561 88.6930 88.9060 89.1980 89.3000 89.5954 89.7003 89.8275 90.0782 90.2013 90.7626 90.9824 91.1846 91.5805 91.6460 91.9425 92.0969 92.3019 92.4454 92.5074 92.7152 93.2075 93.7927 93.9250 94.1678 94.7922 94.9430 95.5068 95.8437 96.2268 96.6678 96.9881 97.1095 97.2741 97.4676 97.8225 98.1187 98.6337 98.7050 98.8619 99.3182 99.4962 99.7422 100.1149 100.4526 100.6692 100.9120 101.1640 101.3962 101.4665 101.7285 101.9718 102.2407 102.4934 102.5112 102.7736 102.9170 103.0658 103.8621 103.9535 104.3217 104.6244 105.2989 105.4468 105.6088 105.7878 106.2094 106.4296 106.8464 107.0032 107.2700 107.5136 107.7829 108.1687 108.3367 108.6238 108.7941 109.1997 109.3356 109.6117 109.9160 109.9739 110.4673 110.6375 110.7368 110.8447 111.0691 111.3672 111.9915 112.0010 112.2449 112.4237 112.9842 113.2419 113.3811 113.5576 113.6956 113.9744 114.1331 114.3352 114.5285 114.7576 115.0283 115.1951 115.2983 115.4861 115.6028 115.9067 116.2223 116.3802 116.6698 116.8353 117.2906 117.3387 117.7258 118.1926 118.4627 118.9501 119.1874 119.3446 119.5834 119.7034 120.1166 120.5263 120.9039 121.1908 121.4162 121.5297 121.7185 121.9854 122.1543 122.4574 122.7288 122.9466 123.4466 124.1182 124.2413 124.7049 125.2100 125.3726 126.3535 126.9361 127.1052 127.1945 128.0333 128.1576 128.2191 128.8007 128.9950 129.7247 129.8807 130.0779 130.3219 130.7518 131.3888 131.5576 132.4447 132.6899 133.2556 134.2696 134.4655 134.7712 134.8399 134.9124 135.1382 135.5054 136.1192 136.2730 136.5268 137.1353 137.6779 137.7812 137.7991 137.9768 139.0591 139.2009 139.7479 140.1883 140.3557 140.7073 142.2465 143.5629 143.8991 144.1563 144.5081 144.6647 145.1367 145.5138 145.9790 146.0964 146.4542 147.2057 147.3421 147.9643 148.0283 148.1661 148.4892 148.6746 148.8425 148.8802 149.2561 149.4201 150.0219 150.2305 150.4785 150.6870 151.4008 151.5232 151.9267 152.4002 152.5191 152.5638 152.9013 153.0540 153.1860 153.5586 153.6207 153.7191 154.5864 154.8907 154.9587 155.7172 156.3955 156.5514 156.8943 157.1302 157.3085 157.5605 157.8753 158.2682 158.5802 158.8073 159.1181 159.6515 159.9396 160.6508 161.2518 162.7831 165.0431 166.0262 169.1350 169.6284 176.5977 177.6785 180.3440 182.9257 187.8486 188.8056 189.5715 190.4001 192.6948 194.7700 197.7488 201.0077 247.2115 258.3289 263.4592 544.8152 633.3871 636.6857 640.5327 640.6225 641.3814 642.4511 646.1485 646.3294 647.4055 903.0831 1199.1347 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 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.115287 -0.555071 -0.110948 -0.058983 -0.093697 -0.107419 -0.082685 0.306463 -0.281015 -0.277972 -0.070730 -0.260687 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3.8514 3.8526 3.8535 3.8147 4.2598 3.9294 3.9614 3.8910 3.9284 1.0063 1.0247 1.0114 0.9977 1.0134 1.0028 1.0332 1.0098 0.9999 1.0056 1.0052 1.0012 1.0011 1.0026 1.0311 1.0058 1.0071 1.0126 1.0041 2.3520 1.9353 3.1579 3.8514 3.8526 3.8535 3.8147 4.2598 3.9294 3.9614 3.8910 3.9284 1.0063 1.0247 1.0114 0.9977 1.0134 1.0028 1.0332 1.0098 0.9999 1.0056 1.0052 1.0012 1.0011 1.0026 1.0311 1.0058 1.0071 1.0126 1.0041 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 1.1663 0.9849 1.7273 0.8719 0.8908 1.3292 0.9329 0.9984 0.9975 0.9175 0.9842 0.9864 0.9284 0.9995 1.0053 0.9374 1.0038 0.9993 0.9869 0.9960 0.9938 0.9950 0.9949 0.9970 0.9398 0.9908 0.9765 0.9903 0.9898 0.9845 0 7 0 10 1 7 2 3 2 4 2 7 3 5 3 12 3 13 4 6 4 14 4 15 5 8 5 16 5 17 6 9 6 18 6 19 8 20 8 21 8 22 9 23 9 24 9 25 10 11 10 26 10 27 11 28 11 29 11 30 -0.013002182 -882.680316920038 8.69031 -7.81191 0.87840 -2.23126 1.02082 -1.21044 -1.74529 1.76960 0.02431 1.49577 3.80195