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:-1.6131,.5822,1.2084;-2.1607,.3022,-2.5075;-1.8558,-.1803,-.2854;2.205,-1.9499,-.5655;.7975,-1.4639,-.9029;2.6557,-1.6762,.8699;-.2896,-2.0912,-.0416;2.5396,-.2222,1.3194;-1.6932,-1.6213,-.3939;3.3396,.7643,.4782;3.2428,2.1882,1.0047;-2.0123,.6757,-1.3458;-1.9753,2.0426,-.8521;-1.7649,2.12,.4711;2.9078,-1.4881,-1.2643;2.2681,-3.0265,-.7511;.5894,-1.6836,-1.9543;.7599,-.3735,-.8141;3.6966,-1.9987,.9721;2.0855,-2.3041,1.5606;-.0975,-1.9047,1.0194;-.2759,-3.1783,-.1582;2.8732,-.1522,2.3597;1.4876,.0842,1.3285;-2.4325,-2.1126,.2408;-1.9372,-1.8796,-1.4235;4.3884,.4521,.4525;2.9923,.7421,-.5587;2.208,2.5372,1.0101;3.6173,2.26,2.0276;3.8199,2.8838,.3941;-2.099,2.894,-1.5036;-1.6913,3.009,1.08; 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 1056.2133801435 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 4.854e-05 Time for diagonalization 0.164 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.109 sec Total time needed 0.274 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:-1.6131,.5822,1.2084;-2.1607,.3022,-2.5075;-1.8558,-.1803,-.2854;2.205,-1.9499,-.5655;.7975,-1.4639,-.9029;2.6557,-1.6762,.8699;-.2896,-2.0912,-.0416;2.5396,-.2222,1.3194;-1.6932,-1.6213,-.3939;3.3396,.7643,.4782;3.2428,2.1882,1.0047;-2.0123,.6757,-1.3458;-1.9753,2.0426,-.8521;-1.7649,2.12,.4711;2.9078,-1.4881,-1.2643;2.2681,-3.0265,-.7511;.5894,-1.6836,-1.9543;.7599,-.3735,-.8141;3.6966,-1.9987,.9721;2.0855,-2.3041,1.5606;-.0975,-1.9047,1.0194;-.2759,-3.1783,-.1582;2.8732,-.1522,2.3597;1.4876,.0842,1.3285;-2.4325,-2.1126,.2408;-1.9372,-1.8796,-1.4235;4.3884,.4521,.4525;2.9923,.7421,-.5587;2.208,2.5372,1.0101;3.6173,2.26,2.0276;3.8199,2.8838,.3941;-2.099,2.894,-1.5036;-1.6913,3.009,1.08; 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:-1.6131,.5822,1.2084;-2.1607,.3022,-2.5075;-1.8558,-.1803,-.2854;2.205,-1.9499,-.5655;.7975,-1.4639,-.9029;2.6557,-1.6762,.8699;-.2896,-2.0912,-.0416;2.5396,-.2222,1.3194;-1.6932,-1.6213,-.3939;3.3396,.7643,.4782;3.2428,2.1882,1.0047;-2.0123,.6757,-1.3458;-1.9753,2.0426,-.8521;-1.7649,2.12,.4711;2.9078,-1.4881,-1.2643;2.2681,-3.0265,-.7511;.5894,-1.6836,-1.9543;.7599,-.3735,-.8141;3.6966,-1.9987,.9721;2.0855,-2.3041,1.5606;-.0975,-1.9047,1.0194;-.2759,-3.1783,-.1582;2.8732,-.1522,2.3597;1.4876,.0842,1.3285;-2.4325,-2.1126,.2408;-1.9372,-1.8796,-1.4235;4.3884,.4521,.4525;2.9923,.7421,-.5587;2.208,2.5372,1.0101;3.6173,2.26,2.0276;3.8199,2.8838,.3941;-2.099,2.894,-1.5036;-1.6913,3.009,1.08; 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! ( 0.4s) GEPOL surface points 1351 GEPOL Volume 1749.4325 GEPOL Surface-area 887.1730 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -958.85490373 1056.21338014 -2015.06828387 -3406.76974394 1391.70146008 -0.02604467 -1914.37499606 955.52009234 2.00349005 57.999960657239 57.999960657239 115.999921314478 -75.351638369644 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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107.9306 108.3464 108.3930 108.5922 108.6974 108.9852 109.1911 109.5148 109.7649 109.7981 110.1154 110.3460 110.4055 110.6012 110.9435 111.0533 111.5225 111.6459 111.9551 112.2451 112.3779 112.5959 113.1456 113.2089 113.5922 113.7570 113.8277 114.1377 114.2016 114.4461 114.5515 114.7723 114.8952 115.0042 115.1159 115.5274 115.5816 116.0347 116.3098 116.5452 116.6295 116.9980 117.2874 117.7218 117.9354 117.9488 118.3132 118.8166 118.8748 119.1556 119.5989 119.8443 119.9125 120.1008 120.3518 120.8851 120.9315 121.1250 121.3268 121.5481 121.7037 121.9525 122.1691 122.2907 122.8585 122.9599 123.3285 123.4213 123.6469 123.9914 124.2329 124.7052 124.9663 125.5325 126.0818 126.3442 127.0084 127.2534 127.5903 127.9452 128.3920 128.6930 129.2224 129.4830 129.9152 129.9992 130.2644 130.4904 130.8691 131.1771 131.2475 131.5822 131.9089 132.1819 132.9236 133.1854 133.7433 133.9081 134.5101 134.8184 135.1834 135.4079 135.8868 135.9390 136.2949 136.4954 136.5958 137.2703 137.5486 137.6412 137.8242 138.3119 138.4293 138.5477 138.8284 139.1688 139.2514 139.6864 139.8724 140.6431 141.0644 141.4723 141.7239 142.1368 142.5431 142.6894 143.0035 143.2376 144.2004 144.4767 145.2028 145.6548 146.2067 146.5850 146.8490 147.2162 147.4542 148.4308 148.5594 148.9862 149.3188 149.4488 149.6987 149.7468 150.2648 150.4818 151.4014 151.9812 152.6879 152.8007 153.1000 153.2265 153.5818 153.7444 153.7532 153.8673 154.1691 154.6750 154.9063 155.1584 155.4124 155.8310 155.9917 156.3751 156.6934 157.0917 157.4664 157.7194 158.2104 158.2816 158.5326 159.0338 159.4354 160.0673 160.1407 160.3148 160.9548 161.2530 161.6207 162.2888 162.6405 165.3477 167.4912 170.6271 176.7489 176.8654 182.2359 186.7291 187.6780 188.5927 188.8547 191.6007 193.5576 195.4397 197.7134 207.1775 245.8316 260.3156 260.5767 553.4078 618.1440 637.0303 637.5839 638.6751 640.3344 641.7624 643.0479 643.5318 644.0125 644.8858 646.3691 895.8274 1199.3495 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 0.116874 -0.587459 -0.070103 -0.175176 -0.094999 -0.154949 -0.145975 -0.100679 -0.090179 -0.095815 -0.277186 0.326951 -0.265840 -0.057056 0.082680 0.079416 0.086926 0.053572 0.077224 0.078198 0.077106 0.087032 0.078420 0.027205 0.133442 0.102931 0.062260 0.057851 0.074085 0.078909 0.092334 0.162552 0.179449 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 15.8831 8.5875 7.0701 6.1752 6.0950 6.1549 6.1460 6.1007 6.0902 6.0958 6.2772 5.6730 6.2658 6.0571 0.9173 0.9206 0.9131 0.9464 0.9228 0.9218 0.9229 0.9130 0.9216 0.9728 0.8666 0.8971 0.9377 0.9421 0.9259 0.9211 0.9077 0.8374 0.8206 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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