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 30 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.0071,-.2865,.4127;-.9488,-.7816,-.6937;-1.5464,1.2172,.6435;-3.3556,-.2666,-.4133;-2.1099,-1.1218,1.6247;3.0059,-.9157,.9295;3.4626,.8351,-.4213;.377,-1.0292,-.3463;1.2147,.0075,-.3238;2.629,-.0835,.1004;.6393,-2.4714,-.1095;4.8197,.9552,.0675;3.118,1.7051,-1.5304;-1.8943,1.9323,1.8391;-3.5217,.4962,-1.6177;.8278,.984,-.5857;.2581,-2.7717,.8693;.1158,-3.068,-.8568;1.6955,-2.7129,-.1517;4.9196,.5231,1.0583;5.5312,.4632,-.5989;5.0878,2.0094,.1307;2.3502,1.2679,-2.1623;2.7821,2.687,-1.1907;4.0003,1.8478,-2.1526;-1.2742,2.8242,1.858;-1.6929,1.3396,2.7298;-2.9437,2.2234,1.8218;-4.5695,.4166,-1.8935;-2.91,.0915,-2.4231;-3.2747,1.5457,-1.462; 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 913 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 700 ENuc 1248.8759708494 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 5.770e-05 Time for diagonalization 0.179 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.148 sec Total time needed 0.330 sec 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.0071,-.2865,.4127;-.9488,-.7816,-.6937;-1.5464,1.2172,.6435;-3.3556,-.2666,-.4133;-2.1099,-1.1218,1.6247;3.0059,-.9157,.9295;3.4626,.8351,-.4213;.377,-1.0292,-.3463;1.2147,.0075,-.3238;2.629,-.0835,.1004;.6393,-2.4714,-.1095;4.8197,.9552,.0675;3.118,1.7051,-1.5304;-1.8943,1.9323,1.8391;-3.5217,.4962,-1.6177;.8278,.984,-.5857;.2581,-2.7717,.8693;.1158,-3.068,-.8568;1.6955,-2.7129,-.1517;4.9196,.5231,1.0583;5.5312,.4632,-.5989;5.0878,2.0094,.1307;2.3502,1.2679,-2.1623;2.7821,2.687,-1.1907;4.0003,1.8478,-2.1526;-1.2742,2.8242,1.858;-1.6929,1.3396,2.7298;-2.9437,2.2234,1.8218;-4.5695,.4166,-1.8935;-2.91,.0915,-2.4231;-3.2747,1.5457,-1.462; 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" 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.0071,-.2865,.4127;-.9488,-.7816,-.6937;-1.5464,1.2172,.6435;-3.3556,-.2666,-.4133;-2.1099,-1.1218,1.6247;3.0059,-.9157,.9295;3.4626,.8351,-.4213;.377,-1.0292,-.3463;1.2147,.0075,-.3238;2.629,-.0835,.1004;.6393,-2.4714,-.1095;4.8197,.9552,.0675;3.118,1.7051,-1.5304;-1.8943,1.9323,1.8391;-3.5217,.4962,-1.6177;.8278,.984,-.5857;.2581,-2.7717,.8693;.1158,-3.068,-.8568;1.6955,-2.7129,-.1517;4.9196,.5231,1.0583;5.5312,.4632,-.5989;5.0878,2.0094,.1307;2.3502,1.2679,-2.1623;2.7821,2.687,-1.1907;4.0003,1.8478,-2.1526;-1.2742,2.8242,1.858;-1.6929,1.3396,2.7298;-2.9437,2.2234,1.8218;-4.5695,.4166,-1.8935;-2.91,.0915,-2.4231;-3.2747,1.5457,-1.462; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 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 1916 GEPOL Volume 1502.7309 GEPOL Surface-area 943.2619 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1086.92915442 1248.87597085 -2335.80512527 -3973.21173991 1637.40661464 -0.04802872 -2169.80995494 1082.88080052 2.00373850 62.999956177775 62.999956177775 125.999912355550 -86.055818240454 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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43.6239 43.7585 44.1671 44.3616 44.6302 44.8236 44.9473 45.1673 45.4476 45.7670 46.0050 46.5367 47.1824 47.4699 47.7308 48.0545 48.2889 48.4732 48.9167 49.2685 49.5542 49.5967 50.0492 50.5204 50.7012 51.2162 51.7663 52.2828 52.3402 52.7179 53.0898 53.4514 53.8382 54.3835 54.5829 54.6814 55.1685 55.4912 55.7535 56.7390 57.1491 57.4863 58.1039 58.3150 58.7928 59.2283 59.5931 60.2901 60.8353 60.9927 61.2989 61.5827 62.0108 62.1704 62.4819 62.7413 62.8630 63.5837 63.9406 64.1436 64.3660 64.9747 65.0231 65.3263 65.8351 66.4623 66.8414 67.1604 67.6369 68.1052 68.7666 68.9351 69.1745 70.1754 70.5618 70.9593 71.2777 71.6105 72.1123 72.2203 72.4379 72.5768 72.8737 73.2137 73.4488 73.7264 74.0386 74.4786 74.8228 75.1265 75.5828 75.8281 76.3670 77.2827 77.3607 77.6605 78.1185 78.2045 78.4164 78.5556 78.7255 78.8634 78.9859 79.1139 79.3541 79.6603 79.9209 80.3205 80.5518 80.7130 80.9197 81.0089 81.1124 81.2814 81.6465 81.8922 82.0775 82.1282 82.3634 82.4558 82.6429 83.1628 83.2686 83.2890 83.7494 83.9238 84.1442 84.2431 84.3578 84.7909 85.1216 85.3243 85.5841 85.7623 85.9083 86.1428 86.6024 86.8011 87.0139 87.1701 87.5337 87.6288 87.9572 88.1507 88.4891 88.6027 88.9347 89.1215 89.4070 90.0862 90.1688 90.3416 90.8184 90.9680 91.3410 91.5843 91.6525 92.5021 92.7741 92.9575 93.1814 93.6592 93.7462 93.8908 94.1452 94.5547 94.8819 95.1855 95.2632 95.8946 96.0431 96.2938 96.3443 96.4705 96.9494 97.0971 97.3391 97.4474 97.5808 97.6052 97.8622 98.2205 98.3193 98.6509 98.8996 99.2240 99.3269 99.9025 100.3826 100.6317 100.6818 100.7549 100.9272 101.4648 101.6152 101.6470 101.8949 102.0843 102.3558 102.4603 103.0020 103.1500 103.4998 104.2773 104.4425 104.8945 105.9133 106.1550 106.2927 106.4293 106.4988 106.7912 107.3808 107.5997 107.7479 108.0452 108.2293 108.4073 108.9044 109.0371 109.4141 109.9450 110.0708 110.2754 110.8874 111.2498 111.5657 111.8390 112.1293 112.3754 112.4769 112.7095 112.8513 112.9966 113.3084 113.8270 114.3456 114.4157 114.5427 114.7044 114.7895 115.2920 115.4929 116.0876 116.2976 116.4970 116.7235 117.0193 117.1234 117.4125 117.7821 117.9813 118.0514 118.3141 118.5693 118.7185 118.8446 119.4829 119.9446 120.2940 120.8692 121.2771 122.0279 122.7141 122.9388 124.1067 124.4946 124.8664 125.3305 125.6517 125.8201 125.9785 126.1421 126.7434 126.8170 127.1222 127.3432 127.7147 128.4417 130.0895 130.5793 130.9294 131.4310 132.1418 132.4162 132.4808 132.8521 133.3785 134.4468 135.9001 136.3287 136.5189 136.8394 136.8876 137.2248 137.4258 137.8739 138.1491 138.4462 138.7147 139.2618 139.3413 139.5778 139.7738 140.4337 140.8628 141.0435 141.2973 141.4501 141.6716 141.8171 142.2118 142.3822 142.5165 142.9830 143.4159 143.4829 143.6234 143.8845 144.0162 144.5660 144.7615 144.9661 145.2800 145.3539 145.6105 146.1181 146.2002 146.3263 146.8213 146.9041 147.0350 147.5005 147.5528 147.6331 147.8351 148.0213 148.7175 149.0853 149.2842 149.4528 149.7076 149.8429 150.3250 150.5155 151.0119 151.0581 151.3296 151.6529 152.2167 152.4180 152.5685 152.6423 153.0377 153.3286 153.6037 153.7307 154.5044 154.6779 154.9181 155.2877 155.4662 155.7371 155.7852 156.2788 156.8117 157.1550 157.4577 157.5630 158.3464 158.9641 160.6697 161.5695 162.3411 163.3445 163.5506 163.9699 164.6621 165.0376 167.3318 168.2578 168.5080 169.7227 170.4110 171.0877 171.6126 173.9819 175.5964 176.2809 177.1052 177.9421 178.5935 179.9796 180.6712 181.8228 182.5158 182.8596 183.0601 185.0677 186.3303 187.1656 189.2336 189.6107 190.0890 190.7332 190.8689 191.3866 192.0955 194.0554 195.5972 196.3027 197.6180 197.9241 199.9821 200.2580 201.5231 204.0873 230.4748 233.1679 238.5411 468.5876 621.2361 638.1502 641.6894 642.1081 642.6722 646.9054 647.1421 648.2001 901.5250 1194.1042 1198.8101 1200.4978 1201.9024 1205.4624 -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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.956366 -0.349504 -0.343810 -0.352028 -0.647760 -0.589572 -0.111738 0.249116 -0.297030 0.391256 -0.232949 -0.175822 -0.185717 -0.105590 -0.106373 0.152680 0.107632 0.109823 0.098623 0.100792 0.116086 0.114617 0.121128 0.120324 0.112871 0.124961 0.118474 0.129996 0.128381 0.123855 0.120910 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 14.0436 8.3495 8.3438 8.3520 8.6478 8.5896 7.1117 5.7509 6.2970 5.6087 6.2329 6.1758 6.1857 6.1056 6.1064 0.8473 0.8924 0.8902 0.9014 0.8992 0.8839 0.8854 0.8789 0.8797 0.8871 0.8750 0.8815 0.8700 0.8716 0.8761 0.8791 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9564 -0.3495 -0.3438 -0.3520 -0.6478 -0.5896 -0.1117 0.2491 -0.2970 0.3913 -0.2329 -0.1758 -0.1857 -0.1056 -0.1064 0.1527 0.1076 0.1098 0.0986 0.1008 0.1161 0.1146 0.1211 0.1203 0.1129 0.1250 0.1185 0.1300 0.1284 0.1239 0.1209 5.5730 2.0957 2.0669 2.1091 1.9657 1.9044 3.1846 3.7092 3.8998 4.1233 3.9655 3.8878 3.8967 3.8286 3.8303 1.0059 1.0076 1.0038 1.0195 1.0189 0.9869 0.9904 0.9888 0.9854 0.9913 0.9893 0.9992 0.9858 0.9896 0.9909 0.9920 5.5730 2.0957 2.0669 2.1091 1.9657 1.9044 3.1846 3.7092 3.8998 4.1233 3.9655 3.8878 3.8967 3.8286 3.8303 1.0059 1.0076 1.0038 1.0195 1.0189 0.9869 0.9904 0.9888 0.9854 0.9913 0.9893 0.9992 0.9858 0.9896 0.9909 0.9920 -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 1.1229 1.1692 1.2475 1.9052 0.8510 0.8566 0.8539 1.7517 1.3508 0.9063 0.9167 1.8151 0.9794 1.0028 0.9692 0.9653 0.9768 0.9928 0.9814 0.9785 0.9799 0.9785 0.9804 0.9795 0.9764 0.9789 0.9763 0.9761 0.9780 0.9767 0 1 0 2 0 3 0 4 1 7 2 13 3 14 5 9 6 9 6 11 6 12 7 8 7 10 8 9 8 15 10 16 10 17 10 18 11 19 11 20 11 21 12 22 12 23 12 24 13 25 13 26 13 27 14 28 14 29 14 30 -0.012459845 -1086.941614266671 11.56657 -11.45340 0.11317 9.25549 -5.96866 3.28683 -5.77067 3.14595 -2.62472 4.20776 10.69527