Orca 5.0.2 RELEASE 1 2 3 4 5 11s10p8d2f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p3d2f 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 I O O N C C C C C C C C H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 1 I ECP Def2-ECP 0 I 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:3.1989,1.1144,.02;-2.1425,.6879,-.0759;-1.6167,-1.0752,-1.3836;-2.9401,-1.3016,.4597;-4.8399,-2.7613,-.1143;-5.3435,-4.196,-.2278;-3.3646,-2.671,.2512;-4.7491,-4.9678,-1.3972;-2.1964,-.6176,-.4163;-1.341,1.5311,-.8926;.0806,1.3725,-.6171;1.2584,1.2759,-.3838;-5.0123,-2.2312,-1.0562;-5.4202,-2.2367,.6503;-6.431,-4.175,-.3301;-5.139,-4.7268,.7071;-2.7383,-3.1099,-.5227;-3.1759,-3.2384,1.1651;-4.95,-4.4618,-2.3437;-3.6678,-5.0833,-1.3089;-5.1757,-5.9692,-1.4645;-3.4269,-.7768,1.1721;-1.5446,1.3743,-1.9538;-1.6487,2.5481,-.6492; 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 729 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 559 ENuc 785.1754412641 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 1.153e-05 Time for diagonalization 0.105 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.156 sec 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:3.1989,1.1144,.02;-2.1425,.6879,-.0759;-1.6167,-1.0752,-1.3836;-2.9401,-1.3016,.4597;-4.8399,-2.7613,-.1143;-5.3435,-4.196,-.2278;-3.3646,-2.671,.2512;-4.7491,-4.9678,-1.3972;-2.1964,-.6176,-.4163;-1.341,1.5311,-.8926;.0806,1.3725,-.6171;1.2584,1.2759,-.3838;-5.0123,-2.2312,-1.0562;-5.4202,-2.2367,.6503;-6.431,-4.175,-.3301;-5.139,-4.7268,.7071;-2.7383,-3.1099,-.5227;-3.1759,-3.2384,1.1651;-4.95,-4.4618,-2.3437;-3.6678,-5.0833,-1.3089;-5.1757,-5.9692,-1.4645;-3.4269,-.7768,1.1721;-1.5446,1.3743,-1.9538;-1.6487,2.5481,-.6492; 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" 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:3.1989,1.1144,.02;-2.1425,.6879,-.0759;-1.6167,-1.0752,-1.3836;-2.9401,-1.3016,.4597;-4.8399,-2.7613,-.1143;-5.3435,-4.196,-.2278;-3.3646,-2.671,.2512;-4.7491,-4.9678,-1.3972;-2.1964,-.6176,-.4163;-1.341,1.5311,-.8926;.0806,1.3725,-.6171;1.2584,1.2759,-.3838;-5.0123,-2.2312,-1.0562;-5.4202,-2.2367,.6503;-6.431,-4.175,-.3301;-5.139,-4.7268,.7071;-2.7383,-3.1099,-.5227;-3.1759,-3.2384,1.1651;-4.95,-4.4618,-2.3437;-3.6678,-5.0833,-1.3089;-5.1757,-5.9692,-1.4645;-3.4269,-.7768,1.1721;-1.5446,1.3743,-1.9538;-1.6487,2.5481,-.6492; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM I O N C H 1.9800 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 1537 GEPOL Volume 1313.6194 GEPOL Surface-area 836.8109 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -815.08165571 785.17544126 -1600.25709698 -2780.24103027 1179.98393329 -0.03031403 -1443.67509195 628.59343624 2.29667542 53.999956128386 53.999956128386 107.999912256773 -65.065299390095 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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86.4715 86.7496 86.8875 87.2041 87.5004 87.8118 88.0648 88.2519 88.3753 88.6431 89.1536 89.4725 89.6765 89.9380 90.1485 90.3602 90.5284 90.6894 90.9971 91.2002 91.3482 91.8091 92.3020 92.9533 93.3541 93.4641 93.5794 94.0541 94.3602 94.4681 94.5481 95.4970 95.6087 96.6117 96.8861 97.0853 97.3009 97.7826 97.9805 98.5038 98.6399 99.1348 99.3270 99.5030 99.9403 100.5837 100.9408 101.2451 101.6614 101.8606 102.1192 102.2508 102.5281 103.0207 103.3817 103.8863 103.9744 105.1404 105.5725 105.8940 106.0822 106.3351 106.7421 107.0059 107.0831 107.5498 107.7024 108.0754 108.4960 108.7587 109.0278 109.5644 109.8297 110.5106 110.8801 111.0331 111.3384 111.5388 112.0801 112.5567 112.7167 113.3583 113.6230 114.0269 114.0715 114.7626 115.2884 115.3742 115.5582 115.8702 116.1847 116.4069 116.8977 117.1818 118.0618 118.4756 119.0720 119.3157 119.5051 119.6069 120.0280 120.4903 120.5524 121.4641 121.7504 121.8520 122.0045 122.2619 123.3696 123.5655 124.2815 125.3782 125.6440 125.7332 126.2097 126.5708 127.2411 128.0578 128.1967 129.5172 129.7096 130.1590 130.4000 131.2375 131.3305 131.7275 132.1032 132.8056 133.7224 134.3708 134.6698 134.9870 135.1700 135.4212 135.9497 136.4066 137.6440 138.2821 138.8829 139.3421 139.5785 140.1810 140.6172 140.9670 141.4798 142.5021 142.8548 143.2680 143.7504 144.2664 144.6801 144.7121 145.2953 146.2707 146.7686 147.3421 147.8401 148.7976 149.0251 149.2099 149.4963 150.0796 150.8209 151.3277 151.4055 151.5120 151.8548 152.5595 153.1795 153.3130 153.4566 153.9007 154.0733 154.4361 155.1951 155.5989 156.2007 156.4264 157.0701 157.6352 157.9273 158.7720 159.3771 160.0863 160.2041 160.7786 162.3084 164.2145 167.1971 168.4681 168.9789 172.4784 174.2757 176.7841 178.2760 178.4361 180.8945 181.7630 185.6913 185.9361 187.8362 192.7185 193.7245 195.3804 198.7281 205.3885 206.3585 619.7389 638.2018 639.0645 639.2939 642.2711 643.8769 645.7368 646.5296 901.4262 945.9005 945.9225 959.3149 1172.6308 1196.9001 1207.3454 3255.3464 -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 I O O N C C C C C C C C H H H H H H H H H H H H 0.296417 -0.323807 -0.558452 -0.226784 -0.111013 -0.104801 -0.014284 -0.273422 0.523471 0.006540 -0.369635 -0.000833 0.068890 0.076984 0.070387 0.055762 0.084346 0.098553 0.080438 0.079854 0.090619 0.175180 0.140708 0.134881 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I O O N C C C C C C C C H H H H H H H H H H H H 24.7036 8.3238 8.5585 7.2268 6.1110 6.1048 6.0143 6.2734 5.4765 5.9935 6.3696 6.0008 0.9311 0.9230 0.9296 0.9442 0.9157 0.9014 0.9196 0.9201 0.9094 0.8248 0.8593 0.8651 25.0000 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 0.2964 -0.3238 -0.5585 -0.2268 -0.1110 -0.1048 -0.0143 -0.2734 0.5235 0.0065 -0.3696 -0.0008 0.0689 0.0770 0.0704 0.0558 0.0843 0.0986 0.0804 0.0799 0.0906 0.1752 0.1407 0.1349 1.2169 2.0728 1.9424 3.2197 3.8967 3.9045 3.8401 3.9322 4.2800 3.9276 4.0550 3.8071 1.0111 1.0152 1.0061 1.0095 1.0282 1.0003 1.0003 0.9991 1.0043 1.0141 1.0009 0.9880 1.2169 2.0728 1.9424 3.2197 3.8967 3.9045 3.8401 3.9322 4.2800 3.9276 4.0550 3.8071 1.0111 1.0152 1.0061 1.0095 1.0282 1.0003 1.0003 0.9991 1.0043 1.0141 1.0009 0.9880 -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 0.1935 1.0054 1.1311 0.9352 1.7849 0.8822 1.3228 0.9591 0.9465 0.9342 1.0039 1.0049 0.9359 1.0042 1.0045 1.0053 0.9806 0.9919 0.9927 0.9972 1.0648 1.0468 0.9528 2.8525 0 10 0 11 1 8 1 9 2 8 3 6 3 8 3 21 4 5 4 6 4 12 4 13 5 7 5 14 5 15 6 16 6 17 7 18 7 19 7 20 9 10 9 22 9 23 10 11 -0.007828879 -815.089484591615 -275.37624 274.38199 -0.99425 -121.40272 121.64665 0.24393 -21.41581 22.55136 1.13554 1.52889 3.88613