/********************************************************************* The following are 6 archive entries generated by Gaussian94, and one archive entry generated by Gaussian92, for the stretch of the P-C bond in phosphonates. At the end you will find the CHelpG output. **********************************************************************/ 1\1\GINC-SPIDER08\POpt\RHF\6-31+G(d)\C3H9O3P1\ROSAS\02-Jul-1996\1\\#RH F 6-31+G* POPT SCF=DIRECT MAXDISK=10000000 GEOM=(CHECK, NOANGLE, NODIS )\\global minimum for methylphosphonate\\0,1\P\O,1,r2\C,1,1.49751094,2 ,a3\O,1,r4,2,a4,3,d4,0\C,4,r5,1,a5,2,d5,0\O,1,r6,2,a6,3,d6,0\C,6,r7,1, a7,2,d7,0\H,3,r8,1,a8,2,d8,0\H,3,r9,1,a9,2,d9,0\H,3,r10,1,a10,2,d10,0\ H,5,r11,4,a11,1,d11,0\H,5,r12,4,a12,1,d12,0\H,5,r13,4,a13,1,d13,0\H,7, r14,6,a14,1,d14,0\H,7,r15,6,a15,1,d15,0\H,7,r16,6,a16,1,d16,0\\r2=1.45 918885\a3=116.62263234\r4=1.59995561\a4=113.65066774\d4=-120.71597819\ r5=1.41871573\a5=121.25773067\d5=-34.23579237\r6=1.60109725\a6=110.168 21307\d6=123.38268836\r7=1.40925615\a7=125.29378933\d7=169.06112967\r8 =1.08261368\a8=114.65802958\d8=-177.58760781\r9=1.08292458\a9=110.5394 4808\d9=-56.57809938\r10=1.08372402\a10=110.00106926\d10=60.88328382\r 11=1.07958478\a11=106.60573556\d11=172.68763953\r12=1.08307464\a12=110 .43795199\d12=-68.29843227\r13=1.08001616\a13=110.29519769\d13=52.8795 328\r14=1.07966287\a14=106.86300885\d14=-170.5225183\r15=1.08253361\a1 5=111.11184789\d15=-51.0557592\r16=1.08494465\a16=110.96958777\d16=70. 96371703\\Version=IBM-RS6000-G94RevC.2\HF=-684.1613798\RMSD=2.339e-09\ RMSF=6.015e-02\Dipole=0.076348,0.234187,-1.9593291\PG=C01 [X(C3H9O3P1) ]\\@ 1\1\GINC-SPIDER09\POpt\RHF\6-31+G(d)\C3H9O3P1\ROSAS\03-Jul-1996\1\\#RH F 6-31+G* POPT SCF=DIRECT MAXDISK=10000000 GEOM=(NOANGLE, NODIS)\\glob al minimum for methylphosphonate\\0,1\P\O,1,r2\C,1,1.59751094,2,a3\O,1 ,r4,2,a4,3,d4,0\C,4,r5,1,a5,2,d5,0\O,1,r6,2,a6,3,d6,0\C,6,r7,1,a7,2,d7 ,0\H,3,r8,1,a8,2,d8,0\H,3,r9,1,a9,2,d9,0\H,3,r10,1,a10,2,d10,0\H,5,r11 ,4,a11,1,d11,0\H,5,r12,4,a12,1,d12,0\H,5,r13,4,a13,1,d13,0\H,7,r14,6,a 14,1,d14,0\H,7,r15,6,a15,1,d15,0\H,7,r16,6,a16,1,d16,0\\r2=1.45733246\ a3=116.24882103\r4=1.59584072\a4=114.19018359\d4=-119.87970402\r5=1.41 994352\a5=121.35850644\d5=-33.94107944\r6=1.59609034\a6=110.7614721\d6 =122.87564347\r7=1.41088501\a7=125.33225768\d7=170.34924623\r8=1.08343 783\a8=113.74982037\d8=-177.3980624\r9=1.0835696\a9=110.12525765\d9=-5 6.68437801\r10=1.08439628\a10=109.82893837\d10=61.20427921\r11=1.07936 228\a11=106.52253023\d11=171.55891981\r12=1.0829064\a12=110.35303436\d 12=-69.45639692\r13=1.07991698\a13=110.26053585\d13=51.77690809\r14=1. 07949114\a14=106.79143548\d14=-168.43607531\r15=1.0823602\a15=111.0790 4247\d15=-48.99414921\r16=1.08423817\a16=110.7906472\d16=73.03545695\\ Version=IBM-RS6000-G94RevC.2\HF=-684.2026712\RMSD=5.890e-09\RMSF=3.110 e-02\Dipole=-0.0439796,0.2504213,-1.9253029\PG=C01 [X(C3H9O3P1)]\\@ 1\1\GINC-IRISDAV\POPT\RHF\6-31+G(D)\C3H9O3P1\ROSAS\5-Aug-1996\1\\#RHF 6-31+G* POPT SCF=DIRECT MAXDISK=10000000 GEOM=(NOANGLE, NODIS)\\global minimum for methylphosphonate\\0,1\P\O,1,r2\C,1,1.69751094,2,a3\O,1,r 4,2,a4,3,d4,0\C,4,r5,1,a5,2,d5,0\O,1,r6,2,a6,3,d6,0\C,6,r7,1,a7,2,d7,0 \H,3,r8,1,a8,2,d8,0\H,3,r9,1,a9,2,d9,0\H,3,r10,1,a10,2,d10,0\H,5,r11,4 ,a11,1,d11,0\H,5,r12,4,a12,1,d12,0\H,5,r13,4,a13,1,d13,0\H,7,r14,6,a14 ,1,d14,0\H,7,r15,6,a15,1,d15,0\H,7,r16,6,a16,1,d16,0\\r2=1.45593955\a3 =116.02270262\r4=1.59290662\a4=114.57568362\d4=-119.14066218\r5=1.4212 2444\a5=121.40471063\d5=-33.31939658\r6=1.59203079\a6=111.23454166\d6= 122.55856705\r7=1.41217066\a7=125.31731655\d7=171.80580784\r8=1.083662 19\a8=112.83391211\d8=-177.09532616\r9=1.08365283\a9=109.53919923\d9=- 56.73799168\r10=1.08438986\a10=109.61146189\d10=61.5406998\r11=1.07917 525\a11=106.44486772\d11=172.71677369\r12=1.0827243\a12=110.37831879\d 12=-68.2923733\r13=1.07982356\a13=110.23230051\d13=52.97864899\r14=1.0 7931427\a14=106.70392885\d14=-168.43295712\r15=1.08220938\a15=111.0273 1067\d15=-49.01685812\r16=1.08366525\a16=110.68879163\d16=73.01995132\ \Version=SGI-G92RevE.2\HF=-684.2220776\RMSD=7.282e-09\RMSF=1.218e-02\D ipole=-0.1350396,0.2621133,-1.8966862\PG=C01 [X(C3H9O3P1)]\\@ 1\1\GINC-SPIDER05\POpt\RHF\6-31+G(d)\C3H9O3P1\ROSAS\03-Jul-1996\1\\#RH F 6-31+G* POPT SCF=DIRECT MAXDISK=10000000 GEOM=(NOANGLE, NODIS)\\glob al minimum for methylphosphonate\\0,1\P\O,1,r2\C,1,1.79751094,2,a3\O,1 ,r4,2,a4,3,d4,0\C,4,r5,1,a5,2,d5,0\O,1,r6,2,a6,3,d6,0\C,6,r7,1,a7,2,d7 ,0\H,3,r8,1,a8,2,d8,0\H,3,r9,1,a9,2,d9,0\H,3,r10,1,a10,2,d10,0\H,5,r11 ,4,a11,1,d11,0\H,5,r12,4,a12,1,d12,0\H,5,r13,4,a13,1,d13,0\H,7,r14,6,a 14,1,d14,0\H,7,r15,6,a15,1,d15,0\H,7,r16,6,a16,1,d16,0\\r2=1.45487976\ a3=115.88491861\r4=1.59078338\a4=114.85769197\d4=-118.58171934\r5=1.42 240708\a5=121.48478314\d5=-32.39677871\r6=1.58920376\a6=111.62169831\d 6=122.27787786\r7=1.41318941\a7=125.15881935\d7=173.12823077\r8=1.0833 4324\a8=111.94607674\d8=-175.78977748\r9=1.08327933\a9=108.81490901\d9 =-55.64258237\r10=1.08398142\a10=109.21933827\d10=62.86106788\r11=1.07 90397\a11=106.39234838\d11=172.10690727\r12=1.08257547\a12=110.3505863 9\d12=-68.92103001\r13=1.0797181\a13=110.23257004\d13=52.38902098\r14= 1.07919108\a14=106.63926727\d14=-168.52883941\r15=1.08207207\a15=110.9 9796385\d15=-49.12573429\r16=1.08326249\a16=110.59582411\d16=72.914628 64\\Version=IBM-RS6000-G94RevC.2\HF=-684.2272975\RMSD=3.554e-09\RMSF=5 .746e-06\Dipole=-0.2006816,0.2755983,-1.8693719\PG=C01 [X(C3H9O3P1)]\\ @ 1\1\GINC-SPIDER11\POpt\RHF\6-31+G(d)\C3H9O3P1\ROSAS\04-Jul-1996\1\\#RH F 6-31+G* POPT SCF=DIRECT MAXDISK=10000000 GEOM=(NOANGLE, NODIS)\\glob al minimum for methylphosphonate\\0,1\P\O,1,r2\C,1,1.89751094,2,a3\O,1 ,r4,2,a4,3,d4,0\C,4,r5,1,a5,2,d5,0\O,1,r6,2,a6,3,d6,0\C,6,r7,1,a7,2,d7 ,0\H,3,r8,1,a8,2,d8,0\H,3,r9,1,a9,2,d9,0\H,3,r10,1,a10,2,d10,0\H,5,r11 ,4,a11,1,d11,0\H,5,r12,4,a12,1,d12,0\H,5,r13,4,a13,1,d13,0\H,7,r14,6,a 14,1,d14,0\H,7,r15,6,a15,1,d15,0\H,7,r16,6,a16,1,d16,0\\r2=1.45411302\ a3=115.88014097\r4=1.58924636\a4=115.054377\d4=-118.11118209\r5=1.4233 4074\a5=121.49966598\d5=-31.79148713\r6=1.58718663\a6=111.90962481\d6= 122.12372708\r7=1.41397909\a7=124.93338366\d7=174.50791459\r8=1.082653 3\a8=111.00507304\d8=-173.92803724\r9=1.08255318\a9=107.96198332\d9=-5 3.98518862\r10=1.08316779\a10=108.75002344\d10=64.69905851\r11=1.07893 663\a11=106.32578866\d11=172.25166222\r12=1.08244806\a12=110.32368542\ d12=-68.78260838\r13=1.07963862\a13=110.21265167\d13=52.55436417\r14=1 .07907231\a14=106.57250047\d14=-169.55741654\r15=1.08195822\a15=110.93 516823\d15=-50.18202473\r16=1.0829712\a16=110.57012823\d16=71.85762115 \\Version=IBM-RS6000-G94RevC.2\HF=-684.2234566\RMSD=7.572e-09\RMSF=7.6 93e-03\Dipole=-0.2459652,0.2834066,-1.848513\PG=C01 [X(C3H9O3P1)]\\@ 1\1\GINC-SPIDER11\POpt\RHF\6-31+G(d)\C3H9O3P1\ROSAS\05-Jul-1996\1\\#RH F 6-31+G* POPT SCF=DIRECT MAXDISK=10000000 GEOM=(CHECK, NOANGLE, NODIS )\\global minimum for methylphosphonate\\0,1\P\O,1,r2\C,1,1.99751094,2 ,a3\O,1,r4,2,a4,3,d4,0\C,4,r5,1,a5,2,d5,0\O,1,r6,2,a6,3,d6,0\C,6,r7,1, a7,2,d7,0\H,3,r8,1,a8,2,d8,0\H,3,r9,1,a9,2,d9,0\H,3,r10,1,a10,2,d10,0\ H,5,r11,4,a11,1,d11,0\H,5,r12,4,a12,1,d12,0\H,5,r13,4,a13,1,d13,0\H,7, r14,6,a14,1,d14,0\H,7,r15,6,a15,1,d15,0\H,7,r16,6,a16,1,d16,0\\r2=1.45 355416\a3=115.94996778\r4=1.58824145\a4=115.16419059\d4=-117.80046945\ r5=1.42450516\a5=121.52063981\d5=-31.10963039\r6=1.58577872\a6=112.136 54699\d6=122.02788163\r7=1.41459552\a7=124.67519726\d7=175.69195874\r8 =1.08170823\a8=110.02909991\d8=-172.04278797\r9=1.0816024\a9=107.04407 492\d9=-52.23259027\r10=1.08211779\a10=108.15437394\d10=66.58160012\r1 1=1.07885185\a11=106.3147156\d11=172.31357431\r12=1.08235229\a12=110.3 5189589\d12=-68.71981067\r13=1.07955994\a13=110.21985526\d13=52.642222 74\r14=1.07898419\a14=106.53592138\d14=-170.37234006\r15=1.08188174\a1 5=110.95178509\d15=-50.97929288\r16=1.08274876\a16=110.48947187\d16=71 .04672139\\Version=IBM-RS6000-G94RevC.2\HF=-684.2139837\RMSD=4.845e-09 \RMSF=1.235e-02\Dipole=-0.2730956,0.2908895,-1.8309469\PG=C01 [X(C3H9O 3P1)]\\@ 1\1\GINC-SPIDER03\POpt\RHF\6-31+G(d)\C3H9O3P1\ROSAS\08-Jul-1996\1\\#RH F 6-31+G* POPT SCF=DIRECT MAXDISK=10000000 GEOM=(CHECK, NOANGLE, NODIS )\\global minimum for methylphosphonate\\0,1\P\O,1,r2\C,1,2.09751094,2 ,a3\O,1,r4,2,a4,3,d4,0\C,4,r5,1,a5,2,d5,0\O,1,r6,2,a6,3,d6,0\C,6,r7,1, a7,2,d7,0\H,3,r8,1,a8,2,d8,0\H,3,r9,1,a9,2,d9,0\H,3,r10,1,a10,2,d10,0\ H,5,r11,4,a11,1,d11,0\H,5,r12,4,a12,1,d12,0\H,5,r13,4,a13,1,d13,0\H,7, r14,6,a14,1,d14,0\H,7,r15,6,a15,1,d15,0\H,7,r16,6,a16,1,d16,0\\r2=1.45 326909\a3=116.01906879\r4=1.58767884\a4=115.2433084\d4=-117.54567746\r 5=1.42497121\a5=121.52869004\d5=-30.13908837\r6=1.58475594\a6=112.3374 9948\d6=121.93004385\r7=1.41489931\a7=124.40366304\d7=176.88939681\r8= 1.08057107\a8=109.01393503\d8=-168.91674636\r9=1.08042739\a9=106.00349 145\d9=-49.21783805\r10=1.08091722\a10=107.49260205\d10=69.68749364\r1 1=1.07880712\a11=106.23382876\d11=172.29976037\r12=1.08225003\a12=110. 29576259\d12=-68.74838529\r13=1.07950034\a13=110.21560915\d13=52.63013 73\r14=1.07890437\a14=106.48704916\d14=-171.71260863\r15=1.08178658\a1 5=110.86509996\d15=-52.34901813\r16=1.08264299\a16=110.50318511\d16=69 .65870195\\Version=IBM-RS6000-G94RevC.2\HF=-684.201192\RMSD=4.140e-09\ RMSF=1.501e-02\Dipole=-0.2806338,0.2984538,-1.8161212\PG=C01 [X(C3H9O3 P1)]\\@ /********************************************************************* CHelpG results **********************************************************************/ Breneman (CHELPG) radii used. Generate Potential Derived Charges using the Breneman model, NDens= 1. Grid spacing= .300 Box extension= 2.800 NStep X,Y,Z= 38 35 30 Total possible points= 39900 Number of Points to Fit= 11536 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at .012844 .485266 -.176525 Atomic Center 2 is at .702230 1.193383 -1.244229 Atomic Center 3 is at -.839721 1.514896 1.025157 Atomic Center 4 is at .951911 -.398857 .754643 Atomic Center 5 is at 2.117342 -1.035015 .244431 Atomic Center 6 is at -1.065488 -.531867 -.749420 Atomic Center 7 is at -1.797899 -1.461716 .022630 Atomic Center 8 is at -1.267768 .928689 1.829378 Atomic Center 9 is at -.132153 2.218386 1.446991 Atomic Center 10 is at -1.625558 2.069965 .525785 Atomic Center 11 is at 2.638986 -1.443369 1.096172 Atomic Center 12 is at 1.844141 -1.833268 -.433893 Atomic Center 13 is at 2.739523 -.317792 -.269644 Atomic Center 14 is at -2.281565 -2.128946 -.674166 Atomic Center 15 is at -1.143190 -2.026605 .673120 Atomic Center 16 is at -2.552642 -.956303 .612865 11536 points will be used for fitting atomic charges Fitting point charges to eletrostatic potential Charges from ESP fit, RMS= .00240 RRMS= .10857: Charge= .00000 Dipole= -1.5375 -2.7574 3.6366 Tot= 4.8158 1 1 P 1.368600 2 O -.784336 3 C -.579133 4 O -.503634 5 C .145347 6 O -.530850 7 C .216839 8 H .138268 9 H .157603 10 H .173251 11 H .039414 12 H .045974 13 H .052397 14 H .046796 15 H .006564 16 H .006900 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -53.999948 2 Atom -22.370070 3 Atom -14.717712 4 Atom -22.271626 5 Atom -14.662224 6 Atom -22.272658 7 Atom -14.653863 8 Atom -1.079319 9 Atom -1.081316 10 Atom -1.080620 11 Atom -1.099444 12 Atom -1.101122 13 Atom -1.104207 14 Atom -1.093588 15 Atom -1.092637 16 Atom -1.092799 -----------------------------------------------------------------