Orca 4.2.1 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 31 32 S O N C C 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 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.6592,1.743,.1742;-3.4205,-1.1621,-1.4492;-1.8235,.2683,-.6443;2.1493,-1.7475,-.3966;.8564,-2.3548,.1438;2.7744,-.6859,.5004;-.2786,-1.3667,.3985;4.107,-.1838,-.0443;-.6675,-.5868,-.8491;4.7509,.9287,.7775;5.127,.5173,2.1939;-3.1167,-.0999,-.9095;-4.0049,.9572,-.4559;-3.3566,1.9723,.137;1.9825,-1.3283,-1.3941;2.8709,-2.5577,-.5387;1.0708,-2.8772,1.0801;.5068,-3.12,-.5555;2.9068,-1.1019,1.5041;2.0946,.166,.6123;-.0064,-.6711,1.1976;-1.1526,-1.9166,.7561;3.9539,.1776,-1.0662;4.8045,-1.0249,-.1236;-.9173,-1.2661,-1.6642;.1543,.0352,-1.2069;5.6494,1.272,.2577;4.0765,1.7898,.8141;4.2534,.2583,2.7933;5.7921,-.3489,2.1905;5.6447,1.3247,2.7138;-5.0752,.9057,-.5849;-3.7802,2.871,.5607; 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 Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 996.7549743760 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 5.849e-05 Time for diagonalization 0.168 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.113 sec Total time needed 0.283 sec 16 8 7 6 6 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 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.6592,1.743,.1742;-3.4205,-1.1621,-1.4492;-1.8235,.2683,-.6443;2.1493,-1.7475,-.3966;.8564,-2.3548,.1438;2.7744,-.6859,.5004;-.2786,-1.3667,.3985;4.107,-.1838,-.0443;-.6675,-.5868,-.8491;4.7509,.9287,.7775;5.127,.5173,2.1939;-3.1167,-.0999,-.9095;-4.0049,.9572,-.4559;-3.3566,1.9723,.137;1.9825,-1.3283,-1.3941;2.8709,-2.5577,-.5387;1.0708,-2.8772,1.0801;.5068,-3.12,-.5555;2.9068,-1.1019,1.5041;2.0946,.166,.6123;-.0064,-.6711,1.1976;-1.1526,-1.9166,.7561;3.9539,.1776,-1.0662;4.8045,-1.0249,-.1236;-.9173,-1.2661,-1.6642;.1543,.0352,-1.2069;5.6494,1.272,.2577;4.0765,1.7898,.8141;4.2534,.2583,2.7933;5.7921,-.3489,2.1905;5.6447,1.3247,2.7138;-5.0752,.9057,-.5849;-3.7802,2.871,.5607; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.6592,1.743,.1742;-3.4205,-1.1621,-1.4492;-1.8235,.2683,-.6443;2.1493,-1.7475,-.3966;.8564,-2.3548,.1438;2.7744,-.6859,.5004;-.2786,-1.3667,.3985;4.107,-.1838,-.0443;-.6675,-.5868,-.8491;4.7509,.9287,.7775;5.127,.5173,2.1939;-3.1167,-.0999,-.9095;-4.0049,.9572,-.4559;-3.3566,1.9723,.137;1.9825,-1.3283,-1.3941;2.8709,-2.5577,-.5387;1.0708,-2.8772,1.0801;.5068,-3.12,-.5555;2.9068,-1.1019,1.5041;2.0946,.166,.6123;-.0064,-.6711,1.1976;-1.1526,-1.9166,.7561;3.9539,.1776,-1.0662;4.8045,-1.0249,-.1236;-.9173,-1.2661,-1.6642;.1543,.0352,-1.2069;5.6494,1.272,.2577;4.0765,1.7898,.8141;4.2534,.2583,2.7933;5.7921,-.3489,2.1905;5.6447,1.3247,2.7138;-5.0752,.9057,-.5849;-3.7802,2.871,.5607; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.2s) GEPOL surface points 1235 GEPOL Volume 1736.2916 GEPOL Surface-area 940.1991 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -958.85528585 996.75497438 -1955.61026023 -3287.69701589 1332.08675566 -0.02602113 -1914.36941997 955.51413412 2.00349671 58.000029349713 58.000029349713 116.000058699426 -75.347299777450 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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107.9261 108.0271 108.2517 108.3457 108.4812 108.5429 108.6668 109.0743 109.2408 109.7290 109.8354 109.9555 110.0963 110.6693 110.8863 111.0509 111.1980 111.4650 111.6921 112.0875 112.1424 112.2865 112.5399 112.8934 113.0187 113.3059 113.6241 113.9424 114.1418 114.3020 114.7306 114.7742 114.9710 115.1854 115.2897 115.3693 115.4599 115.6812 115.9155 116.2308 116.4441 116.8509 117.1021 117.4933 117.7126 118.0309 118.2003 118.7128 118.9619 119.0388 119.2192 119.5847 119.7491 119.9322 120.1244 120.4739 120.5755 120.8594 120.9831 121.3328 121.4724 121.8107 122.0317 122.3277 122.5109 122.7511 122.9791 123.3205 123.5085 123.7485 123.9404 124.2348 124.8667 125.2389 125.7627 126.0083 126.2906 126.8235 126.9870 127.5594 128.2719 128.4640 128.6494 129.5568 129.6514 129.7716 130.0377 130.3347 130.5771 130.8909 131.1132 131.2698 131.4156 131.5525 132.2909 132.6648 133.1077 133.8001 134.0075 134.5039 134.7830 135.1924 135.4444 135.7855 135.9692 136.2090 136.3920 136.5541 136.8927 137.3202 137.5728 138.2383 138.5034 138.6660 138.9074 139.2071 139.5470 139.7634 140.2030 140.3351 141.3271 141.5051 141.9089 142.3353 142.4581 143.1950 143.4192 144.2187 144.3749 144.5059 145.2860 145.5664 145.7989 146.1475 146.5922 146.8981 147.4514 148.0902 148.5064 148.8695 148.9818 149.0973 149.3861 149.8321 150.2162 150.9115 151.4226 151.6970 151.9201 152.0842 152.5940 152.8978 153.3327 153.5379 153.7512 153.9474 154.1166 154.3132 154.7070 154.7689 155.2434 155.7244 155.9679 156.1995 156.3267 157.1566 157.2548 157.5264 157.8903 158.2530 158.3203 158.5701 159.3382 159.6477 159.9375 160.3544 160.5981 161.0529 161.8814 161.9370 162.5175 164.7684 166.9500 170.5011 176.6398 176.8378 182.2570 186.1489 186.6037 188.4997 188.7358 189.5288 193.5162 195.3366 197.6315 206.9082 244.2585 259.5285 260.5758 552.4353 617.7966 636.4462 636.9190 638.8534 639.5994 640.9265 642.3308 642.7529 643.2264 643.9034 646.6661 895.9112 1198.8970 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 31 32 S O N C C 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 0.117193 -0.594077 -0.068666 -0.137549 -0.162220 -0.128631 -0.116008 -0.117039 -0.096347 -0.110428 -0.278344 0.341783 -0.275815 -0.060485 0.068830 0.079377 0.076501 0.083626 0.070951 0.058469 0.072072 0.095121 0.069120 0.063880 0.105114 0.127058 0.070580 0.054320 0.079680 0.080233 0.091838 0.162213 0.177650 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 S O N C C 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 15.8828 8.5941 7.0687 6.1375 6.1622 6.1286 6.1160 6.1170 6.0963 6.1104 6.2783 5.6582 6.2758 6.0605 0.9312 0.9206 0.9235 0.9164 0.9290 0.9415 0.9279 0.9049 0.9309 0.9361 0.8949 0.8729 0.9294 0.9457 0.9203 0.9198 0.9082 0.8378 0.8224 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 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