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:-.7732,1.2524,.3249;-3.6621,-.6077,-1.2072;-1.7797,-.0625,-.028;1.6678,-1.4185,.1452;.6815,-1.6169,-.999;2.9755,-.7873,-.3137;-.6559,-2.2204,-.5846;4.0036,-.6055,.7996;-1.4541,-1.407,.4251;3.5669,.3023,1.9479;3.2078,1.7151,1.5116;-2.8422,.2326,-.8394;-2.8161,1.6517,-1.1487;-1.7717,2.291,-.5966;1.8719,-2.3836,.6221;1.2224,-.7933,.9255;1.134,-2.2746,-1.7469;.5183,-.6636,-1.5116;2.7626,.177,-.7867;3.4161,-1.4101,-1.0985;-.492,-3.2052,-.1375;-1.272,-2.3855,-1.4715;4.9239,-.202,.3654;4.267,-1.5877,1.2047;-.9283,-1.3264,1.3769;-2.3962,-1.9086,.645;2.72,-.141,2.4791;4.3793,.3492,2.6778;3.0045,2.3547,2.3716;4.0208,2.1744,.945;2.3186,1.7359,.8789;-3.5663,2.123,-1.7646;-1.5179,3.3382,-.6736; 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 1046.1112541761 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 4.950e-05 Time for diagonalization 0.163 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.110 sec Total time needed 0.275 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:-.7733,1.2524,.3249;-3.6621,-.6077,-1.2072;-1.7797,-.0625,-.028;1.6678,-1.4185,.1452;.6815,-1.6169,-.999;2.9755,-.7873,-.3137;-.6559,-2.2204,-.5846;4.0036,-.6055,.7996;-1.4541,-1.407,.4251;3.5669,.3023,1.9479;3.2078,1.7152,1.5116;-2.8422,.2326,-.8394;-2.8161,1.6517,-1.1487;-1.7717,2.291,-.5966;1.8719,-2.3836,.6221;1.2224,-.7933,.9255;1.134,-2.2746,-1.7469;.5183,-.6636,-1.5116;2.7626,.177,-.7867;3.4161,-1.4101,-1.0985;-.492,-3.2052,-.1375;-1.272,-2.3855,-1.4715;4.9239,-.202,.3654;4.267,-1.5877,1.2047;-.9283,-1.3264,1.3769;-2.3962,-1.9086,.645;2.72,-.141,2.4791;4.3793,.3492,2.6778;3.0045,2.3547,2.3716;4.0208,2.1743,.945;2.3186,1.7359,.8789;-3.5663,2.123,-1.7646;-1.5179,3.3382,-.6736; 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:-.7732,1.2524,.3249;-3.6621,-.6077,-1.2072;-1.7797,-.0625,-.028;1.6678,-1.4185,.1452;.6815,-1.6169,-.999;2.9755,-.7873,-.3137;-.6559,-2.2204,-.5846;4.0036,-.6055,.7996;-1.4541,-1.407,.4251;3.5669,.3023,1.9479;3.2078,1.7151,1.5116;-2.8422,.2326,-.8394;-2.8161,1.6517,-1.1487;-1.7717,2.291,-.5966;1.8719,-2.3836,.6221;1.2224,-.7933,.9255;1.134,-2.2746,-1.7469;.5183,-.6636,-1.5116;2.7626,.177,-.7867;3.4161,-1.4101,-1.0985;-.492,-3.2052,-.1375;-1.272,-2.3855,-1.4715;4.9239,-.202,.3654;4.267,-1.5877,1.2047;-.9283,-1.3264,1.3769;-2.3962,-1.9086,.645;2.72,-.141,2.4791;4.3793,.3492,2.6778;3.0045,2.3547,2.3716;4.0208,2.1744,.945;2.3186,1.7359,.8789;-3.5663,2.123,-1.7646;-1.5179,3.3382,-.6736; 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! ( 0.3s) GEPOL surface points 1142 GEPOL Volume 1714.7645 GEPOL Surface-area 874.8384 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -958.85441150 1046.11125418 -2004.96566567 -3386.35761704 1381.39195137 -0.02613383 -1914.37863282 955.52422132 2.00348520 57.999896544952 57.999896544952 115.999793089905 -75.352188906697 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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107.8567 108.2548 108.2990 108.5348 108.8460 108.9222 108.9902 109.3005 109.5170 109.7674 109.9316 110.1901 110.4278 110.5046 110.8703 110.8961 111.3247 111.5726 111.9293 112.0807 112.3415 112.5955 112.8346 113.0985 113.3082 113.4119 113.6040 113.8916 114.0094 114.4589 114.6037 115.0321 115.2384 115.2819 115.3346 115.8299 115.9299 116.1052 116.2769 116.3476 116.7709 117.0159 117.2863 117.5995 117.9610 118.3726 118.5317 118.6221 118.9543 119.0705 119.3504 119.7192 119.8834 120.0955 120.4469 120.4856 120.6330 120.9549 121.1697 121.4382 121.6744 121.8141 122.0248 122.2853 122.7329 122.8495 123.1369 123.4093 123.4410 123.6419 123.9356 124.2970 124.4047 124.9030 125.5594 126.3137 126.6468 126.8870 127.3048 127.9900 128.0595 128.5590 128.8648 129.3018 129.8456 129.9274 130.1568 130.5205 130.6743 130.9302 131.1832 131.4264 131.7412 131.9468 132.5033 132.7421 132.8322 133.5625 134.0622 134.3656 134.9066 135.1823 135.4414 135.8136 135.8489 136.2869 136.7568 136.9223 137.4053 137.6000 137.7244 138.3350 138.6830 138.8551 138.9110 139.3370 139.7539 140.1425 140.4599 140.8454 141.2302 141.3804 141.7987 141.9123 142.5323 142.6356 143.3859 143.8398 144.1854 145.0423 145.6439 145.8760 145.9721 146.4438 146.6548 147.3945 147.6046 147.9483 148.4529 148.7102 148.9482 149.3816 149.8765 150.0046 150.5914 151.0370 151.3945 151.6796 151.8406 152.6306 152.7802 152.9402 153.1272 153.3281 153.4937 153.8573 154.1317 154.5456 154.6328 155.0112 155.1679 155.7237 155.8752 156.2312 156.3149 156.6758 157.1658 157.3750 157.7822 158.1369 158.8406 159.2299 159.5538 159.7544 160.4317 160.6086 160.9717 161.2594 161.4767 162.3367 162.4902 164.8397 167.2197 170.5404 176.6967 176.9064 182.2595 187.0765 187.9407 188.5765 188.8844 190.6255 193.9055 195.4514 197.6836 207.0918 245.9610 259.6933 261.3732 555.3363 618.0896 636.4324 637.1091 639.6416 640.4397 641.0838 642.2099 642.6902 643.0171 643.8634 647.3093 896.5074 1199.1607 -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 0.103153 -0.594791 -0.037029 -0.137490 -0.155026 -0.119624 -0.106812 -0.145207 -0.127833 -0.116990 -0.268615 0.347185 -0.281791 -0.051347 0.079486 0.046947 0.085146 0.073844 0.064543 0.080407 0.079197 0.085022 0.076933 0.070463 0.126267 0.110867 0.060920 0.073863 0.095866 0.088287 0.054276 0.162143 0.177739 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 15.8968 8.5948 7.0370 6.1375 6.1550 6.1196 6.1068 6.1452 6.1278 6.1170 6.2686 5.6528 6.2818 6.0513 0.9205 0.9531 0.9149 0.9262 0.9355 0.9196 0.9208 0.9150 0.9231 0.9295 0.8737 0.8891 0.9391 0.9261 0.9041 0.9117 0.9457 0.8379 0.8223 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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